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CrGeSe3

Alexandria ALEX

Alex-ID: agm002145394 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
CrGeSe3
Alex-ID
agm002145394
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
245.92
ų
Cell a
6.3768
Å
Cell b
6.3764
Å
Cell c
7.8789
Å
α angle
66.28
°
β angle
66.45
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrGeSe3
Cr
2.00 · 20.0%
Ge
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.3956
eV/atom
Corrected total energy
-53.3810
eV
Raw total energy
-53.3810
eV

Electronic Structure

Indirect band gap
0.7483
eV
Direct band gap
0.8722
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC3_85_spg148

Decomposition

GeSe Cr5Se8 GeSe2

Computed at

2017-04-11 17:05:24

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: agm002145394).

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 agm002145394
data_agm002145394
_cell_length_a     6.37680
_cell_length_b     6.37639
_cell_length_c     7.87888
_cell_angle_alpha  66.27792
_cell_angle_beta   66.44622
_cell_angle_gamma  60.00054
_cell_volume       245.91590
_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 0.33359 0.33352 0.99928 1.00000
  Cr2 Cr 0.66641 0.66648 0.00072 1.00000
  Ge1 Ge 0.05528 0.05641 0.83073 1.00000
  Ge2 Ge 0.94472 0.94359 0.16927 1.00000
  Se1 Se 0.29547 0.55037 0.23226 1.00000
  Se2 Se 0.55200 0.92327 0.23229 1.00000
  Se3 Se 0.92485 0.29391 0.23232 1.00000
  Se4 Se 0.70453 0.44963 0.76774 1.00000
  Se5 Se 0.44800 0.07673 0.76771 1.00000
  Se6 Se 0.07515 0.70609 0.76768 1.00000
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