Table 1 Top 30 polar compounds with experimentally known structures.

From: Candidate ferroelectrics via ab initio high-throughput screening of polar materials

mp-id

Formula

ICSD id

Eg

P

ΔE

SGp

SGnp

\({F}_{{{{\rm{score}}}}}\)

LP

R

S

mp-557441

KAu(IO3)4

417267

2.1

135.5

22

P1

P-1

1.0

Low

0

0

mp-28027

AsF3

35132

5.4

69.0

4

Pna2_1

Pnma

0.89

High

0

8

mp-23480

Bi2WO6

415669

1.9

53.4

9

Pca2_1

Pbca

0.82

High

58

570

mp-3666

LiTaO3

239373

3.8

57.8

13

R3c

R-3c

0.82

High

223

205

mp-938

GeTe

159907

0.8

66.7

23

R3m

Fm-3m

0.81

High

170

175

mp-23614

SrNb2Bi2O9

95919

2.7

57.7

15

Cmc2_1

Cmcm

0.81

Medium

40

56

mp-11674

Al2Se3

14373

2.2

54.7

17

Cc

C2/c

0.8

High

0

5

mp-1029378

Mg2SbN3

131077

1.4

103.1

52

Cmc2_1

Cmcm

0.8

Low

1

1

mp-1020106

LiB(SO4)2

425174

6.4

57.1

20

Pc

P2_1/c

0.79

Low

0

0

mp-1198721

Rb2Mo3SeO12

167530

2.5

68.4

32

P6_3

C222_1

0.78

Low

0

0

mp-539

Ga2S3

488

2.0

60.9

25

Cc

C2/c

0.78

High

6

78

mp-3870

Sr2Nb2O7

281135

2.8

38.9

9

Cmc2_1

Cmcm

0.78

High

23

34

mp-13923

SnPS3

25357

2.2

32.0

11

Pc

P2_1/c

0.76

High

19

14

mp-550070

NbBr2O

416669

0.9

23.4

5

C2

C2/m

0.76

Low

0

0

mp-27384

AgIO3

14100

2.5

19.1

2

Pca2_1

Pbca

0.75

High

0

18

mp-23064

Bi2MoO6

47139

2.1

78.0

46

Pca2_1

Pbca

0.75

High

22

312

mp-570370

SnPSe3

656173

1.4

24.7

8

Pc

P2_1/c

0.75

Medium

4

3

mp-9747

B4PbO7

203201

4.6

118.2

74

Pmn2_1

Pmmn

0.75

Low

1

4

mp-549720

NbI2O

36255

0.8

17.5

1

C2

C2/m

0.75

Low

0

0

mp-1190450

NaNbSe2O7

239096

2.9

14.0

3

Cmc2_1

Cmcm

0.74

Low

0

1

mp-558063

KCu(BiS2)2

91297

0.9

14.3

2

Cmc2_1

Cmcm

0.74

Low

0

0

mp-545359

KNa2CuO2

47105

1.6

22.8

8

I4mm

I4/mmm

0.74

Low

0

0

mp-5854

LiGaO2

93087

3.2

86.8

57

Pna2_1

Pnma

0.73

High

7

29

mp-1205304

TiI2O7

424632

2.6

12.9

3

Cmc2_1

Cmcm

0.73

Low

0

0

mp-560407

KNbSi2O7

72111

3.4

22.5

14

P4bm

P4/mbm

0.72

Medium

4

5

mp-6765

Li3AlGeO5

72098

4.0

82.6

58

Pna2_1

Pnma

0.72

Low

0

0

mp-18115

K2Sn2Hg3S8

281505

1.4

45.7

29

Aea2

Cmce

0.72

Low

0

0

mp-6057

TlSnPS4

68294

1.8

15.1

8

Pna2_1

Pnma

0.72

Low

0

0

mp-13979

Ca2Nb2O7

26010

3.0

22.6

15

P2_1

P2_1/c

0.72

High

4

12

mp-1068340

CsGeBr3

80318

2.2

20.0

14

R3m

Pm-3m

0.71

High

0

1

  1. Compounds are ranked according to computed polarization P (μC cm−2) and nonpolar-polar phase energy difference ΔE (meV per atom), as combined in the \({F}_{{{{\rm{score}}}}}\). The mp-id, the formula, the band gap Eg (eV), the ICSD ID, and the space group (SG) label of the polar and nonpolar phases are also provided. The LP column indicates the presence of each formula in the literature from the automatic screening of Scopus and GS databases. Low, medium, and high mean number of entries in the range [0,10], (10,100), and ≥100, respectively. The R and S columns report the number of abstracts in Scopus containing at least one of the ferroelectric-related keywords and referring to a synthesis method, respectively.
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