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Cs4GeS4

Alexandria ALEX

Alex-ID: agm006036498 · Space group: P4_2/nmc (#137)

Basic Information

Formula
Cs4GeS4
Alex-ID
agm006036498
Elements
3
Sites
18
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
686.49
ų
Cell a
7.3108
Å
Cell b
9.6903
Å
Cell c
9.6903
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4GeS4
Cs
8.00 · 44.4%
Ge
2.00 · 11.1%
S
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-1.3475
eV/atom
Corrected total energy
-73.3608
eV
Raw total energy
-68.0531
eV

Electronic Structure

Indirect band gap
2.3983
eV
Direct band gap
2.3983
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C4_190_spg86

Decomposition

Cs4GeS4

Computed at

2023-08-11 00:53:51.882750

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: agm006036498).

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 agm006036498
data_agm006036498
_cell_length_a     7.31075
_cell_length_b     9.69028
_cell_length_c     9.69028
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       686.49141
_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 0.34480 0.27675 0.99975 1.00000
  Cs2 Cs 0.84480 0.50025 0.77675 1.00000
  Cs3 Cs 0.34480 0.72325 0.00025 1.00000
  Cs4 Cs 0.15520 0.22325 0.50025 1.00000
  Cs5 Cs 0.65520 0.99975 0.72325 1.00000
  Cs6 Cs 0.15520 0.77675 0.49975 1.00000
  Cs7 Cs 0.84480 0.49975 0.22325 1.00000
  Cs8 Cs 0.65520 0.00025 0.27675 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.50000 0.50000 0.50000 1.00000
  S1 S 0.67198 0.69376 0.49981 1.00000
  S2 S 0.67198 0.30624 0.50019 1.00000
  S3 S 0.17198 0.99981 0.80624 1.00000
  S4 S 0.82802 0.19376 0.99981 1.00000
  S5 S 0.82802 0.80624 0.00019 1.00000
  S6 S 0.32802 0.49981 0.30624 1.00000
  S7 S 0.32802 0.50019 0.69376 1.00000
  S8 S 0.17198 0.00019 0.19376 1.00000
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