Online-only Table 2 New high quality ferroelectric candidates and their space groups, polarizations and band gaps.

From: An automatically curated first-principles database of ferroelectrics

Formula

Polar Space Group

Nonpolar Space Group

Polarization (ÎĽ C/cm^2)

Band Gap (eV)

Search ID

Subcategory

Ag10Br3Te4

36

63

3.9

0.9

1

 

Ag2O4W

34

58

1

1.8

4

 

Ag2S

4

11

21.1

0.4

5

 
  

64

17.6

0.4

7

 
 

36

63

0.4

1.4

9

 

AgAl11O17

40

63

2.4

3.1

15

 

AgC2O2

5

15

0

1

17

 

AlCH2NaO5

46

74

0.8

5

25

 

AlCl4Hg2Sb

33

60

0.5

0.9

26

 

AlH3O3

1

2

0.1

5

32

Hydroxyl

 

7

61

8.1

5

33

 

AlN

186

194

133

4.1

38

 

AuCl4K

7

14

0.3

1.4

43

 

B13C2Li

44

74

0.8

2.6

45

 

B2O6Zn3

9

15

0.1

2.7

47

 

Ba2F7Y

4

14

0.7

6.5

57

 

BaC2CaO6

4

11

0

4.8

59

 

BaCO3

4

11

1

4.5

60

Carbon-oxygen compound

BaCl5La

4

62

26.1

4

61

 

BiCuO8W2

1

2

0.8

1.3

86

 

BiO3Y

185

194

9.7

2.1

96

Hexagonal manganite-like

Br3CsGe

8

221

19.3

1.7

97

 

C2HO2

6

11

3.4

2.8

106

Carbon-oxygen compound

C2HgN2S2

5

12

0.9

2.1

107

 

C6Cu2H10N4S3

4

14

0

2.8

109

 

CCs4O4

146

215

1.7

1.6

110

Carbon-oxygen compound

CH4N2S

26

62

4.8

3.3

111

 

CHO2Tl

33

52

0.8

3.5

112

Carbon-oxygen compound

CK4O4

5

121

16.7

2

113

Carbon-oxygen compound

   

16.6

2

114

 
 

8

121

10.2

2.2

115

 
 

146

215

2.6

2.3

116

 
 

160

215

14.6

1.9

117

 

CLi4O4

5

121

49

5

118

Carbon-oxygen compound

   

49

5

119

 
   

0.1

4.8

120

 
 

160

215

16.6

4.2

121

 

CN2Pb

33

62

10.5

1.9

122

 

CNa4O4

5

121

39.2

2.2

123

Carbon-oxygen compound

   

39.2

2.2

124

 
 

8

215

12.6

1.7

125

 
 

146

215

3.6

1.9

126

 
   

56.2

2.2

127

 

CO4Rb4

5

23

14.6

1.4

128

Carbon-oxygen compound

  

121

14.6

1.4

129

 
   

14.6

1.4

130

 
 

146

215

0.6

1.7

131

 
 

160

215

42.8

0.4

132

 

Ca5ClO12P3

173

176

2.1

5.4

138

 

CaF2

26

123

16.5

6.3

139

Fluoride

Cd2ClP3

9

15

0.8

1.3

144

 

CdCl2

5

12

48.4

3.1

145

 

Cl4GaHg2Sb

33

60

0.5

0.8

162

 

ClH3O5

33

62

5.2

5.4

172

 

ClH4NO4

33

62

2.2

5.3

173

 

ClIn

36

63

3.8

1.4

174

 

CrO3

33

62

0.4

1.6

188

 

CrO9P3†

9

15

0.3

3.2

191

 

Cs2HgI4

4

11

0.3

2.1

192

 

Cs2N2Tb6Te7

8

12

0.2

0.8

193

 

Cs2O3Pb

36

63

7.2

1.4

194

 

CuI

7

216

0

1.2

204

 

Er2F7K

33

62

1.5

6.9

210

Fluoride

F2HRb

46

140

1.6

6.7

212

Fluoride

F2Pb

41

225

5

4.4

213

Fluoride

F3Nd

185

193

17.6

7.7

214

Fluoride

F3PbRb

9

221

4

3.8

215

Perovskite

F5V

9

15

1

2.8

223

Fluoride

   

29.7

3.3

224

 

F6LiV

33

225

1.3

3.2

225

Fluoride

FTl

39

225

6.4

3.1

229

Fluoride

GaLuO3

185

194

8

2.9

249

Hexagonal manganite-like

GaN5O14

5

82

0

1.3

252

 

GaO3Sc

185

194

10

3.2

253

Hexagonal manganite-like

H2Mg

29

60

30.9

2.4

258

 

H2MoO4

1

2

0.2

3.2

260

 
   

39.2

2.5

261

 
   

16.3

2.1

262

 

H2O10U3

1

2

23

1.8

266

 
   

23

1.8

267

 

H2O2Sr

26

62

1.2

4

268

Hydroxyl

   

1.2

4

269

 

H2O4S

5

15

20.4

6.1

272

Hydroxyl

 

9

15

51

5.8

273

 

H2O4Sn3

9

114

1.6

2.5

275

Hydroxyl

H2O4U

36

64

2.9

1.9

277

Hydroxyl

   

2.9

1.9

278

 

H3LaO3

173

176

17.9

4

279

Hydroxyl

H3O3Pr

6

11

0.1

3.8

280

Hydroxyl

  

176

0.1

3.8

281

 

H3O3Y

173

176

7.7

3.9

282

Hydroxyl

H3O4P

7

14

4.1

5.7

283

 
   

4.1

5.7

284

 

H4O5S

7

14

1

5.7

286

 

H5IO6

7

14

0.3

2.3

289

 

HInO2

31

58

13.2

1.8

293

Hydroxyl

HK2NO6S2

9

15

3.2

5.3

294

 

HNaO

4

11

10.7

3

295

Hydroxyl

  

63

10.7

3

296

 

HORb

4

11

10.5

3.4

300

Hydroxyl

ILi6PS5

9

216

2.6

2.3

304

 

K2O7Zn6

102

136

2.5

0.8

310

 

K3S4Sb

36

217

1

2.2

311

 

KLaS4Si

4

11

7.4

2.8

312

 

LiO12P3Zr2

5

167

8

4.2

341

 

LiO4PV†

33

60

0.1

2.7

342

 

MgN2O6

29

205

0.7

3.5

345

 

MoO3

7

62

4.7

1.9

353

 

N2O6Zn

29

205

1.1

3.3

356

 

N3Na

5

12

51.8

4.1

357

 

NbO5P

33

62

4

2.3

366

 

O23Rb6Si10

38

189

0.1

4.3

370

 
   

0.5

4.2

371

 

O2Si

4

20

0

5.4

373

 
  

182

0

5.4

374

 
   

0.4

5.6

375

 
 

8

12

0

5.5

378

 
 

9

194

0.1

5.5

379

 
 

36

63

0.2

5.7

383

 
   

0

5.6

384

 
  

64

0.2

5.4

385

 
 

44

119

0

5.7

386

 

O3SbY

185

194

7.5

1.5

391

Hexagonal manganite-like

O3ScY

185

194

6.6

3.1

392

Hexagonal manganite-like

O3Te

185

194

0

0.5

394

 

OPb

29

57

54.3

2.2

409

 
  1. All candidates are non-magnetic unless indicated with a † which indicates the candidates are calculated to be ferromagnetic. Only three of candidates contain atoms with nonzero magnetic moments: BiFeO3 (Search ID 89), CrP3O9 (Search ID 191), LiO4PV (Search ID 342). Please see text for discussion of workflow performance on magnetic properties. The search ID being a simplified unique identifier, defined for the purposes of our work, for pairs of structures used in our workflow search. Spaces in table implies the same space group number as the previous row.