Navigation

HEAS Data Platform · Materials Science Database

CsV2(AsO4)3

Alexandria ALEX

Alex-ID: agm010799202 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
CsV2(AsO4)3
Alex-ID
agm010799202
Elements
4
Sites
36
Space group
R-3c (#167)
Crystal system
trigonal
Volume
537.45
ų
Cell a
9.6860
Å
Cell b
9.6860
Å
Cell c
9.6860
Å
α angle
53.02
°
β angle
53.02
°
γ angle
53.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsV2(AsO4)3
Cs
2.00 · 5.6%
V
4.00 · 11.1%
As
6.00 · 16.7%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-1.9821
eV/atom
Corrected total energy
-256.4380
eV
Raw total energy
-232.8550
eV

Electronic Structure

Indirect band gap
1.2132
eV
Direct band gap
1.3112
eV
DOS at Fermi level
-0.0032
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C3D12_0_spg15

Decomposition

Cs2V4(AsO6)3 CsAs3O8 VAsO4

Computed at

2025-02-07 14:02:34

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: agm010799202).

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 agm010799202
data_agm010799202
_cell_length_a     9.68599
_cell_length_b     9.68599
_cell_length_c     9.68599
_cell_angle_alpha  53.02014
_cell_angle_beta   53.02014
_cell_angle_gamma  53.02014
_cell_volume       537.44900
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.50000 0.50000 1.00000
  V1 V 0.34808 0.34808 0.34808 1.00000
  V2 V 0.84817 0.84817 0.84817 1.00000
  V3 V 0.65192 0.65192 0.65192 1.00000
  V4 V 0.15183 0.15183 0.15183 1.00000
  As1 As 0.97973 0.52026 0.25007 1.00000
  As2 As 0.52026 0.25007 0.97973 1.00000
  As3 As 0.25007 0.97973 0.52026 1.00000
  As4 As 0.47974 0.74993 0.02027 1.00000
  As5 As 0.74993 0.02027 0.47974 1.00000
  As6 As 0.02027 0.47974 0.74993 1.00000
  O1 O 0.28098 0.98241 0.32358 1.00000
  O2 O 0.98241 0.32358 0.28098 1.00000
  O3 O 0.32358 0.28098 0.98241 1.00000
  O4 O 0.78183 0.82303 0.48253 1.00000
  O5 O 0.82303 0.48253 0.78183 1.00000
  O6 O 0.48253 0.78183 0.82303 1.00000
  O7 O 0.71902 0.01759 0.67642 1.00000
  O8 O 0.01759 0.67642 0.71902 1.00000
  O9 O 0.67642 0.71902 0.01759 1.00000
  O10 O 0.21817 0.17697 0.51747 1.00000
  O11 O 0.17697 0.51747 0.21817 1.00000
  O12 O 0.51747 0.21817 0.17697 1.00000
  O13 O 0.44801 0.80210 0.56070 1.00000
  O14 O 0.80210 0.56070 0.44801 1.00000
  O15 O 0.56070 0.44801 0.80210 1.00000
  O16 O 0.94692 0.06213 0.30130 1.00000
  O17 O 0.06213 0.30130 0.94692 1.00000
  O18 O 0.30130 0.94692 0.06213 1.00000
  O19 O 0.55199 0.19790 0.43930 1.00000
  O20 O 0.19790 0.43930 0.55199 1.00000
  O21 O 0.43930 0.55199 0.19790 1.00000
  O22 O 0.05308 0.93787 0.69870 1.00000
  O23 O 0.93787 0.69870 0.05308 1.00000
  O24 O 0.69870 0.05308 0.93787 1.00000
Get direct link