Table 2 Summary of ten newly discovered phase transformations where the high-pressure phase is dynamically stable at both the transformation pressure and zero pressure

From: Discovery of new high-pressure phases – integrating high-throughput DFT simulations, graph neural networks, and active learning

Formula

Transformation pressure (GPa)

Space group

Bulk modulus (GPa)

Volume (Å3/atom)

Mo5As4

32.1

I4/m

145

16.96

I4/m

218

15.89*

CaZn

1.4

Cmcm

11

26.19

\({\rm{Pm}}\bar{3}{\rm{m}}\)

37

24.29*

P4Ru

2.3

\({\rm{P}}\bar{1}\)

231

15.56

P21/c

234

15.45*

LaAu

3.8

Cmcm

77

27.65

Pnma

76

27.54

HfAl3

46.9

I4/mmm

117

16.83

\({\rm{Pm}}\bar{3}{\rm{m}}\)

114

16.72

MgS2

3.3

\({\rm{R}}\bar{3}{\rm{m}}\)

46

20.49

Cmc21

24*

20.49

GaPd

121.9

P213

162

14.74

\({\rm{Pm}}\bar{3}{\rm{m}}\)

171

15.19

PtPb

39.0

P63/mmc

123

22.40

P63/mmc

78*

23.48

Ni3Sn

432.9

P63/mmc

186

12.54

Pmmn

192

12.54

ZrPd3

396.5

P63/mmc

209

16.04

\({\rm{Pm}}\bar{3}{\rm{m}}\)

196

16.00

  1. The space group, bulk modulus, and zero-pressure volume of both the low-pressure and high-pressure phases are listed. For each material, the low-pressure phase is in the first row and the high-pressure phase in the second row. If a transformation is driven primarily by the difference in bulk moduli, an asterisk is added to the bulk modulus of the high-pressure phase. If a transformation is driven primarily by volume difference, an asterisk is added to the volume of the high-pressure phase.