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Cr(GeS2)2

Alexandria ALEX

Alex-ID: agm012804807 · Space group: C2/m (#12)

Basic Information

Formula
Cr(GeS2)2
Alex-ID
agm012804807
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.03
ų
Cell a
6.1856
Å
Cell b
6.1856
Å
Cell c
8.2505
Å
α angle
55.54
°
β angle
55.54
°
γ angle
33.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(GeS2)2
Cr
1.00 · 14.3%
Ge
2.00 · 28.6%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1692
eV/atom
Formation energy
-0.6474
eV/atom
Corrected total energy
-39.8998
eV
Raw total energy
-37.2459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
3.0695
Total magnetisation
2.6176
μB

Additional Information

Prototype ID

AB2C4_981_spg12

Decomposition

GeS CrS2

Computed at

2024-07-13 21:31:04.503850

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: agm012804807).

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 agm012804807
data_agm012804807
_cell_length_a     6.18560
_cell_length_b     6.18560
_cell_length_c     8.25051
_cell_angle_alpha  55.53750
_cell_angle_beta   55.53750
_cell_angle_gamma  33.06669
_cell_volume       139.03196
_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 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.89770 0.89770 0.44548 1.00000
  Ge2 Ge 0.10230 0.10230 0.55452 1.00000
  S1 S 0.76637 0.76637 0.30697 1.00000
  S2 S 0.23363 0.23363 0.69303 1.00000
  S3 S 0.44268 0.44268 0.85898 1.00000
  S4 S 0.55732 0.55732 0.14102 1.00000
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