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CsCe2GeS5

Alexandria ALEX

Alex-ID: agm005175545 · Space group: I4/mcm (#140)

Basic Information

Formula
CsCe2GeS5
Alex-ID
agm005175545
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
461.05
ų
Cell a
7.8983
Å
Cell b
7.8983
Å
Cell c
9.2635
Å
α angle
115.23
°
β angle
115.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCe2GeS5
Cs
2.00 · 11.1%
Ce
4.00 · 22.2%
Ge
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1039
eV/atom
Formation energy
-1.7695
eV/atom
Corrected total energy
-107.8081
eV
Raw total energy
-101.1735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
16.6099
Total magnetisation
2.0649
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Cs2GeS3 CsGeS2 Ce3S5 Ge

Computed at

2023-01-19 13:53:04.347345

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: agm005175545).

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 agm005175545
data_agm005175545
_cell_length_a     7.89828
_cell_length_b     7.89828
_cell_length_c     9.26354
_cell_angle_alpha  115.23362
_cell_angle_beta   115.23362
_cell_angle_gamma  90.00000
_cell_volume       461.04999
_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 0.25000 0.25000 0.50000 1.00000
  Cs2 Cs 0.75000 0.75000 0.50000 1.00000
  Ce1 Ce 0.16320 0.33680 0.00000 1.00000
  Ce2 Ce 0.66320 0.16320 0.00000 1.00000
  Ce3 Ce 0.33680 0.83680 1.00000 1.00000
  Ce4 Ce 0.83680 0.66320 0.00000 1.00000
  Ge1 Ge 0.25000 0.75000 0.50000 1.00000
  Ge2 Ge 0.75000 0.25000 0.50000 1.00000
  S1 S 0.97521 0.47521 0.23579 1.00000
  S2 S 0.73942 0.23942 0.76421 1.00000
  S3 S 0.02479 0.52479 0.76421 1.00000
  S4 S 0.23942 0.02479 0.76421 1.00000
  S5 S 0.52479 0.73942 0.76421 1.00000
  S6 S 0.76058 0.97521 0.23579 1.00000
  S7 S 0.47521 0.26058 0.23579 1.00000
  S8 S 0.26058 0.76058 0.23579 1.00000
  S9 S 0.50000 0.50000 0.00000 1.00000
  S10 S 0.00000 0.00000 0.00000 1.00000
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