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CsGePHS

Alexandria ALEX

Alex-ID: agm007408331 · Space group: Cm (#8)

Basic Information

Formula
CsGePHS
Alex-ID
agm007408331
Elements
5
Sites
5
Space group
Cm (#8)
Crystal system
monoclinic
Volume
125.05
ų
Cell a
7.7518
Å
Cell b
7.7518
Å
Cell c
4.4248
Å
α angle
73.13
°
β angle
73.13
°
γ angle
29.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGePHS
Cs
1.00 · 20.0%
Ge
1.00 · 20.0%
P
1.00 · 20.0%
H
1.00 · 20.0%
S
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1596
eV/atom
Formation energy
-0.5003
eV/atom
Corrected total energy
-20.7526
eV
Raw total energy
-20.0891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_1729_spg1

Decomposition

Cs2GeS3 Cs3P7 PH3 Cs4GeS4 Ge

Computed at

2024-03-06 03:44:24.023242

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: agm007408331).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007408331
data_agm007408331
_cell_length_a     7.75184
_cell_length_b     7.75184
_cell_length_c     4.42477
_cell_angle_alpha  73.12661
_cell_angle_beta   73.12661
_cell_angle_gamma  29.54210
_cell_volume       125.05391
_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
  Cs1 Cs 0.00010 0.00010 0.10410 1.00000
  Ge1 Ge 0.28204 0.28204 0.29464 1.00000
  P1 P 0.67788 0.67788 0.39692 1.00000
  H1 H 0.67260 0.67260 0.72668 1.00000
  S1 S 0.35052 0.35052 0.74291 1.00000
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