Table 1 DEED for classifying functional synthesizability of high-entropy ceramics

From: Disordered enthalpy–entropy descriptor for high-entropy ceramics discovery

Composition

Group VIB

DEED

Θ

\({\boldsymbol{ < }}{\boldsymbol{\Delta }}{{\boldsymbol{H}}}_{{\bf{hull}}}{\boldsymbol{ > }}\)

σ–1

VEC

Experimental results

Reference

Carbides

(HfNbTaZr)C

 

65

180

22

92

8.50

34

(HfNbTaTiZr)C

 

53

220

36

99

8.40

4,25,26,27

(HfTaTiZr)C

 

44

263

43

83

8.25

34

(HfScTaTiZr)C

 

37

311

39

55

8.00

16

(HfNbTaTiV)C

 

37

316

77

103

8.60

4,35

(HfMoNbTaTi)C

Mo

32

362

81

83

8.80

36

(MoNbTaTiV)C

Mo

31

369

101

100

9.00

36

(NbTaTiVZr)C

 

30

388

89

80

8.60

35

(HfNbTaTiW)C

W

28

411

82

66

8.80

4

(HfNbTaVZr)C

 

27

436

93

65

8.60

35

(HfTaTiVZr)C

 

26

439

104

72

8.40

35

(HfNbTiVZr)C

 

26

440

102

71

8.40

35,37

(MoNbTaVW)C

Mo, W

26

443

171

117

9.40

4

(NbTaTiVW)C

W

26

446

111

75

9.00

4

(HfMoTaTiZr)C

Mo

25

458

95

61

8.60

36

(NbTaTiWZr)C

W

25

460

92

58

8.80

38

(HfTaTiWZr)C

W

23

495

90

49

8.60

4

(CrMoNbTaW)C

Cr, Mo, W

22

535

214

101

9.60

39

(CrMoNbVW)C

Cr, Mo, W

22

537

229

107

9.60

39

(CrMoTaVW)C

Cr, Mo, W

21

560

223

96

9.60

39

(CrMoTiVW)C

Cr, Mo, W

19

605

208

76

9.40

39

(HfMoTaWZr)C

Mo, W

17

681

152

44

9.00

4

(HfMoTiWZr)C

Mo, W

17

702

141

39

8.80

4

(CrHfMoTiW)C

Cr, Mo, W

14

819

210

42

9.20

39

(HfMoVWZr)C

Mo, W

14

846

195

37

9.00

4

(CrHfTaWZr)C

Cr, W

14

851

197

37

9.00

39

(CrMoTiWZr)C

Cr, Mo, W

13

901

225

37

9.20

39

Carbonitrides

(HfTiZr)CN

 

36

326

91

116

8.50

40

(CrNbTaTiV)CN

Cr

16(c)

719

260

68

9.50

28

(HfNbTiZr)CN

 

16(c)

736

146

36

8.75

40

(HfNbTaTiZr)CN

 

15(c)

768

182

41

8.90

28,40,41,42

(HfNbTiVZr)CN

 

15(c)

774

199

45

8.90

validation

(HfNbTaTiV)CN

 

15(c)

793

206

44

9.10

validation

(CrHfNbTiZr)CN

Cr

14(c)

822

233

46

9.10

28

(NbTaTiVZr)CN

 

14(c)

835

220

42

9.10

validation

(CrHfNbTaTi)CN

Cr

14(c)

847

239

45

9.30

28

(HfTaTiVZr)CN

 

14(c)

854

220

41

8.90

validation

(CrHfTaTiZr)CN

Cr

13(c)

892

251

42

9.10

28

(MoNbTaTiZr)CN

Mo

12(c)

980

260

36

9.30

validation

(CrMoTaVW)CN

Cr, Mo, W

10(c)

1,109

435

48

10.10

28

(HfTaTiWZr)CN

W

10(c)

1,157

279

28

9.10

validation

(MoNbTiWZr)CN

Mo, W

10(c)

1,181

315

30

9.50

validation

(HfTiVWZr)CN

W

10(c)

1,190

284

27

9.10

validation

(HfMoNbTaW)CN

Mo, W

10(c)

1,207

393

36

9.70

validation

Borides

(HfNbTaTi)B2

 

175

66

8

251

10.50

43

(HfNbTaTiZr)B2

 

126

92

15

239

10.40

32,44,45,46,47,48,49

(HfMoNbTaZr)B2

Mo

89

131

38

302

10.80

validation

(HfNbTaTiV)B2

 

89

131

25

200

10.60

validation

(HfMoNbTaTi)B2

Mo

75

155

40

224

10.80

46,49,50,51

(MoNbTaTiZr)B2

Mo

71

164

44

220

10.80

49

(HfMoNbTiZr)B2

Mo

67

173

46

209

10.60

46,49,51,52

(HfMoTaTiZr)B2

Mo

64

180

48

200

10.60

32,45,49,53

(HfNbTaWZr)B2

W

62

188

60

228

10.80

54

(HfTaTiVZr)B2

 

55

210

42

129

10.40

32

(HfTaTiWZr)B2

W

47

249

66

145

10.60

32

(CrMoTiVW)B2

Cr, Mo, W

40

293

93

147

11.40

validation

(CrMoTaTiW)B2

Cr, Mo, W

37

314

103

140

11.40

54

(CrHfTaTiZr)B2

Cr

36

322

63

81

10.60

32,45,49,51

(HfMoTiWZr)B2

Mo, W

35

328

89

111

10.80

32,45,49,54

(CrHfNbTiZr)B2

Cr

35

333

63

77

10.60

validation

(CrHfMoTaW)B2

Cr, Mo, W

34

346

113

127

11.40

validation

(HfMnTiVZr)B2

 

17

674

109

32

10.80

validation

(CrHfTiYZr)B2

Cr

17

681

148

43

10.20

validation

(CrHfNbVY)B2

Cr

17

702

139

38

10.60

validation

  1. DEED classifies the carbides and carbonitrides having a rock salt structure (AFLOW prototype AB_cF8_225_a_b), and the borides having an AlB2 structure (AB2_hP3_191_a_d) (Methods). Components belonging to Group VIB, which do not form stable room-temperature rock salt monocarbides, are listed. DEED and σ–1 (EFA) are in (eV per atom)−1, Θ in Kelvin, \( < \Delta {H}_{{\rm{hull}}} > \) in (meV per atom) and VEC in (e− per cell). Experimental results showing single- and multiphase forming systems are designated with a circle and a cross , respectively, and the mixed reports are designated with a square . The validation label refers to results obtained in this work. The (c) in the DEED column indicates that cPOCC was used to parameterize the compound. Stoichiometry: carbides M1M2M3M4M5C5; carbonitrides \({{M}_{2}}^{1}{{M}_{2}}^{2}{{M}_{2}}^{3}{{M}_{2}}^{4}{{M}_{2}}^{5}{{\rm{C}}}_{5}{{\rm{N}}}_{5}\) and borides M1M2M3M4M5B10.
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