Ge(PS3)3

Alexandria ALEX

Alex-ID: agm005994412 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Ge(PS3)3

Alex-ID

agm005994412

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

698.51

Å³

Cell a

7.3707

Cell b

11.4111

Cell c

9.5284

α angle

80.21

β angle

67.25

γ angle

71.16

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ge(PS3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.1287

eV/atom

Formation energy

-0.5387

eV/atom

Corrected total energy

-129.9951

Raw total energy

-118.0528

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0002

DOS at Fermi level

8.0425

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C9_435_spg9

Decomposition

P4S9 P2S5 GeS2

Computed at

2023-08-10 13:49:07.683091

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005994412).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005994412
data_agm005994412
_cell_length_a     7.37075
_cell_length_b     11.41108
_cell_length_c     9.52844
_cell_angle_alpha  80.21378
_cell_angle_beta   67.24595
_cell_angle_gamma  71.15770
_cell_volume       698.51055
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ge1 Ge 0.86127 0.68994 0.00384 1.00000
  Ge2 Ge 0.44495 0.18994 0.50384 1.00000
  P1 P 0.87887 0.50075 0.70598 1.00000
  P2 P 0.91440 0.00075 0.20598 1.00000
  P3 P 0.01421 0.96977 0.82624 1.00000
  P4 P 0.18977 0.46977 0.32624 1.00000
  P5 P 0.70309 0.24676 0.70831 1.00000
  P6 P 0.34184 0.74676 0.20831 1.00000
  S1 S 0.36574 0.28511 0.28659 1.00000
  S2 S 0.06255 0.78511 0.78659 1.00000
  S3 S 0.45847 0.28554 0.88608 1.00000
  S4 S 0.36991 0.78554 0.38608 1.00000
  S5 S 0.27608 0.00394 0.78270 1.00000
  S6 S 0.93728 0.50394 0.28270 1.00000
  S7 S 0.53075 0.79929 0.99605 1.00000
  S8 S 0.67390 0.29929 0.49605 1.00000
  S9 S 0.65155 0.99622 0.39775 1.00000
  S10 S 0.95448 0.49622 0.89775 1.00000
  S11 S 0.62569 0.60129 0.68636 1.00000
  S12 S 0.08665 0.10129 0.18636 1.00000
  S13 S 0.41415 0.55366 0.16532 1.00000
  S14 S 0.86686 0.05366 0.66532 1.00000
  S15 S 0.96129 0.30062 0.69585 1.00000
  S16 S 0.04225 0.80062 0.19585 1.00000
  S17 S 0.77335 0.02461 0.03676 1.00000
  S18 S 0.16529 0.52461 0.53676 1.00000

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