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CrGeS2

Alexandria ALEX

Alex-ID: agm005802608 · Space group: C2/c (#15)

Basic Information

Formula
CrGeS2
Alex-ID
agm005802608
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
153.55
ų
Cell a
3.4091
Å
Cell b
5.8806
Å
Cell c
8.1096
Å
α angle
104.63
°
β angle
102.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrGeS2
Cr
2.00 · 25.0%
Ge
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1694
eV/atom
Formation energy
-0.6701
eV/atom
Corrected total energy
-50.3518
eV
Raw total energy
-47.6980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
4.4178
Total magnetisation
5.7172
μB

Additional Information

Prototype ID

ABC2_1123_spg15

Decomposition

Ge CrS2

Computed at

2023-07-13 14:27:15.435427

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: agm005802608).

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 agm005802608
data_agm005802608
_cell_length_a     3.40912
_cell_length_b     5.88059
_cell_length_c     8.10963
_cell_angle_alpha  104.62778
_cell_angle_beta   102.13189
_cell_angle_gamma  90.00022
_cell_volume       153.55386
_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
  Cr1 Cr 0.54246 0.91873 0.57087 1.00000
  Cr2 Cr 0.04248 0.41873 0.57087 1.00000
  Ge1 Ge 0.04243 0.91872 0.07087 1.00000
  Ge2 Ge 0.04243 0.41874 0.07088 1.00000
  S1 S 0.12500 0.81120 0.74420 1.00000
  S2 S 0.95993 0.02626 0.39755 1.00000
  S3 S 0.45171 0.52626 0.39755 1.00000
  S4 S 0.63324 0.31120 0.74420 1.00000
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