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V4CrSe8

Alexandria ALEX

Alex-ID: agm006065751 · Space group: R-3m (#166)

Basic Information

Formula
V4CrSe8
Alex-ID
agm006065751
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
272.90
ų
Cell a
7.0298
Å
Cell b
7.0298
Å
Cell c
7.5587
Å
α angle
90.00
°
β angle
117.71
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4CrSe8
V
4.00 · 30.8%
Cr
1.00 · 7.7%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1000
eV/atom
Formation energy
-0.5883
eV/atom
Corrected total energy
-81.6707
eV
Raw total energy
-81.6707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1705
Total magnetisation
9.8168
μB

Additional Information

Prototype ID

AB4C8_206_spg166

Decomposition

V4CrSe8

Computed at

2023-08-30 22:15:08.768946

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: agm006065751).

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 agm006065751
data_agm006065751
_cell_length_a     7.02984
_cell_length_b     7.02984
_cell_length_c     7.55869
_cell_angle_alpha  89.99985
_cell_angle_beta   117.71153
_cell_angle_gamma  120.00001
_cell_volume       272.90342
_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 0.00000 0.00000 0.00000 1.00000
  V2 V 1.00000 0.50000 1.00000 1.00000
  V3 V 0.50000 0.50000 0.00000 1.00000
  V4 V 0.50000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.49042 0.74521 0.23563 1.00000
  Se2 Se 0.50958 0.25479 0.76437 1.00000
  Se3 Se 0.49608 0.24804 0.24155 1.00000
  Se4 Se 0.00649 0.25453 0.75845 1.00000
  Se5 Se 0.50392 0.75196 0.75845 1.00000
  Se6 Se 0.00649 0.75196 0.75845 1.00000
  Se7 Se 0.99351 0.24804 0.24155 1.00000
  Se8 Se 0.99351 0.74547 0.24155 1.00000
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