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VCr3GaSe8

Alexandria ALEX

Alex-ID: agm005270699 · Space group: R3m (#160)

Basic Information

Formula
VCr3GaSe8
Alex-ID
agm005270699
Elements
4
Sites
13
Space group
R3m (#160)
Crystal system
trigonal
Volume
281.71
ų
Cell a
7.3213
Å
Cell b
7.3213
Å
Cell c
7.3213
Å
α angle
60.67
°
β angle
60.67
°
γ angle
60.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCr3GaSe8
V
1.00 · 7.7%
Cr
3.00 · 23.1%
Ga
1.00 · 7.7%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.5844
eV/atom
Corrected total energy
-76.5407
eV
Raw total energy
-76.5407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0716
eV
DOS at Fermi level
4.7907
Total magnetisation
9.7581
μB

Additional Information

Prototype ID

ABC3D8_8_spg160

Decomposition

Cr5Se8 CrGaSe3 V4GaSe8 VSe2

Computed at

2023-05-06 14:38:43.423691

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: agm005270699).

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 agm005270699
data_agm005270699
_cell_length_a     7.32127
_cell_length_b     7.32127
_cell_length_c     7.32127
_cell_angle_alpha  60.67358
_cell_angle_beta   60.67358
_cell_angle_gamma  60.67358
_cell_volume       281.70706
_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
  V1 V 0.39405 0.39405 0.39405 1.00000
  Cr1 Cr 0.38147 0.85000 0.38147 1.00000
  Cr2 Cr 0.85000 0.38147 0.38147 1.00000
  Cr3 Cr 0.38147 0.38147 0.85000 1.00000
  Ga1 Ga 0.99584 0.99584 0.99584 1.00000
  Se1 Se 0.13321 0.13321 0.13321 1.00000
  Se2 Se 0.13933 0.58609 0.13933 1.00000
  Se3 Se 0.58609 0.13933 0.13933 1.00000
  Se4 Se 0.13933 0.13933 0.58609 1.00000
  Se5 Se 0.61964 0.61964 0.61964 1.00000
  Se6 Se 0.62604 0.12749 0.62604 1.00000
  Se7 Se 0.12749 0.62604 0.62604 1.00000
  Se8 Se 0.62604 0.62604 0.12749 1.00000
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