Table 3 Some examples of high-piezoelectric coefficient (max-eij) materials with corresponding strain coefficients (dij), if available.

From: High-throughput density functional perturbation theory and machine learning predictions of infrared, piezoelectric, and dielectric responses

Material

Dimensionality

JID

Spg.

Max(eij), C/m2

Max(dij) (×10−12 C/N)

YWN3

3D

JVASP-38813

161

7.73

RuC

3D

JVASP-36402

216

5.05

83.1

InBiO3

3D

JVASP-34653

33

4.75

NbNO

3D

JVASP-52492

109

4.26

132.5

Ba2Ti3O8

3D

JVASP-11504

25

6.35

66.8

Ta2ZnO6

3D

JVASP-9231

44

3.96

49.6

MgTa2O6

3D

JVASP-9226

31

3.62

38.50

VFeSb

3D

JVASP-56856

216

3.69

92.8

YBiO3

3D

JVASP-45986

161

3.1

133.8

MoO3

2D

JVASP-30103

7

9.44

2623.5

CrHO2

2D

JVASP-8621

160

3.46

16.6

GeTe

2D

JVASP-1157

160

2.76

154.6

SnPSe3

2D

JVASP-29622

7

2.19

Mg(SbO2)4

2D

JVASP-10736

1

2.1

40.0

V2Pb3O8

2D

JVASP-12668

5

1.75

WBr4O

1D

JVASP-5863

79

4.04

WCl4O

1D

JVASP-13822

79

2.02

24.7

InGeCl3

1D

JVASP-33896

160

1.45

139.0

Br2O

1D

JVASP-12916

33

0.94

35.7

InSnCl3

1D

JVASP-33897

160

0.68

MgTe(H4O3)3

0D

JVASP-32180

146

0.74

AsF3

0D

JVASP-24657

33

0.68

SeBr

0D

JVASP-22664

41

0.66

112.43

ClO3

0D

JVASP-12460

9

0.53

BrO2F

0D

JVASP-31165

9

0.45

 
  1. Complete data is available in the Supplementary Information. Here Spg. and JID denote spacegroup and JARVIS-ID respectively.