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Cs2AlVSe4

Alexandria ALEX

Alex-ID: agm004769682 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs2AlVSe4
Alex-ID
agm004769682
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
583.22
ų
Cell a
6.1379
Å
Cell b
7.9882
Å
Cell c
13.2443
Å
α angle
84.89
°
β angle
76.60
°
γ angle
67.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2AlVSe4
Cs
4.00 · 25.0%
Al
2.00 · 12.5%
V
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0534
eV/atom
Formation energy
-1.0339
eV/atom
Corrected total energy
-73.6220
eV
Raw total energy
-73.6220
eV

Electronic Structure

Indirect band gap
0.3115
eV
Direct band gap
0.3600
eV
DOS at Fermi level
0.8581
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

V3Se4 V9Se8 Cs3VSe4 CsAlSe2

Computed at

2022-07-12 10:41:38.029625

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: agm004769682).

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 agm004769682
data_agm004769682
_cell_length_a     6.13786
_cell_length_b     7.98822
_cell_length_c     13.24429
_cell_angle_alpha  84.89269
_cell_angle_beta   76.60181
_cell_angle_gamma  67.40706
_cell_volume       583.22280
_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 0.17825 0.00000 0.64350 1.00000
  Cs2 Cs 0.82175 0.00000 0.35650 1.00000
  Cs3 Cs 0.57175 0.50000 0.85650 1.00000
  Cs4 Cs 0.92825 0.50000 0.14350 1.00000
  Al1 Al 0.75000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  V1 V 0.25000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.28618 0.81714 0.10216 1.00000
  Se2 Se 0.20548 0.18286 0.89784 1.00000
  Se3 Se 0.89668 0.81714 0.89784 1.00000
  Se4 Se 0.61166 0.18286 0.10216 1.00000
  Se5 Se 0.46382 0.68286 0.39784 1.00000
  Se6 Se 0.54452 0.31714 0.60216 1.00000
  Se7 Se 0.85332 0.68286 0.60216 1.00000
  Se8 Se 0.13834 0.31714 0.39784 1.00000
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