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Cs2VSe2

Alexandria ALEX

Alex-ID: agm005962773 · Space group: Ibam (#72)

Basic Information

Formula
Cs2VSe2
Alex-ID
agm005962773
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
363.16
ų
Cell a
6.2588
Å
Cell b
7.9912
Å
Cell c
8.8589
Å
α angle
116.81
°
β angle
110.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2VSe2
Cs
4.00 · 40.0%
V
2.00 · 20.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1767
eV/atom
Formation energy
-0.8056
eV/atom
Corrected total energy
-43.6812
eV
Raw total energy
-43.6812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
9.0644
Total magnetisation
1.9749
μB

Additional Information

Prototype ID

AB2C2_1646_spg72

Decomposition

Cs5(VSe3)2 Cs2Se V

Computed at

2023-08-05 20:13:34.421478

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: agm005962773).

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 agm005962773
data_agm005962773
_cell_length_a     6.25883
_cell_length_b     7.99115
_cell_length_c     8.85887
_cell_angle_alpha  116.80951
_cell_angle_beta   110.68637
_cell_angle_gamma  90.00000
_cell_volume       363.15924
_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
  Cs1 Cs 0.85085 0.68836 0.70170 1.00000
  Cs2 Cs 0.14915 0.31164 0.29830 1.00000
  Cs3 Cs 0.64915 0.98666 0.29830 1.00000
  Cs4 Cs 0.35085 0.01334 0.70170 1.00000
  V1 V 0.75000 0.50000 0.00000 1.00000
  V2 V 0.25000 0.50000 0.00000 1.00000
  Se1 Se 0.40763 0.57805 0.81526 1.00000
  Se2 Se 0.59237 0.42195 0.18474 1.00000
  Se3 Se 0.09237 0.76278 0.18474 1.00000
  Se4 Se 0.90763 0.23722 0.81526 1.00000
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