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CrGa3(CoSe4)2

Alexandria ALEX

Alex-ID: agm005222855 · Space group: Cm (#8)

Basic Information

Formula
CrGa3(CoSe4)2
Alex-ID
agm005222855
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
332.85
ų
Cell a
13.3824
Å
Cell b
13.3824
Å
Cell c
6.6130
Å
α angle
85.38
°
β angle
85.38
°
γ angle
16.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrGa3(CoSe4)2
Cr
1.00 · 7.1%
Ga
3.00 · 21.4%
Co
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1945
eV/atom
Formation energy
-0.2980
eV/atom
Corrected total energy
-65.0553
eV
Raw total energy
-65.0553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
8.2926
Total magnetisation
3.6685
μB

Additional Information

Prototype ID

AB2C3D8_128_spg8

Decomposition

CrGaSe3 Ga2Se3 Co9Se8 CoSe2

Computed at

2023-05-06 16:16:17.096718

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: agm005222855).

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 agm005222855
data_agm005222855
_cell_length_a     13.38236
_cell_length_b     13.38236
_cell_length_c     6.61304
_cell_angle_alpha  85.37538
_cell_angle_beta   85.37538
_cell_angle_gamma  16.37862
_cell_volume       332.84699
_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 0.35641 0.35641 0.88708 1.00000
  Ga1 Ga 0.00422 0.00422 0.99312 1.00000
  Ga2 Ga 0.50283 0.50283 0.50320 1.00000
  Ga3 Ga 0.85445 0.85445 0.37881 1.00000
  Co1 Co 0.64331 0.64331 0.12149 1.00000
  Co2 Co 0.14464 0.14464 0.61810 1.00000
  Se1 Se 0.31510 0.31510 0.56327 1.00000
  Se2 Se 0.81458 0.81458 0.05779 1.00000
  Se3 Se 0.17084 0.17084 0.94350 1.00000
  Se4 Se 0.67267 0.67267 0.44180 1.00000
  Se5 Se 0.44864 0.44864 0.85270 1.00000
  Se6 Se 0.94787 0.94787 0.35012 1.00000
  Se7 Se 0.05687 0.05687 0.64418 1.00000
  Se8 Se 0.55556 0.55556 0.14881 1.00000
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