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CsV(SeO4)2

Alexandria ALEX

Alex-ID: agm004874085 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
CsV(SeO4)2
Alex-ID
agm004874085
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
210.69
ų
Cell a
5.1289
Å
Cell b
5.1289
Å
Cell c
9.7109
Å
α angle
74.69
°
β angle
74.69
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsV(SeO4)2
Cs
1.00 · 8.3%
V
1.00 · 8.3%
Se
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-1.6631
eV/atom
Corrected total energy
-76.5796
eV
Raw total energy
-69.2793
eV

Electronic Structure

Indirect band gap
2.1243
eV
Direct band gap
2.3353
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D8_324_spg148

Decomposition

V2Se2O9 Cs2Se2O7

Computed at

2023-01-07 07:09:35.597673

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: agm004874085).

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 agm004874085
data_agm004874085
_cell_length_a     5.12890
_cell_length_b     5.12890
_cell_length_c     9.71086
_cell_angle_alpha  74.68767
_cell_angle_beta   74.68767
_cell_angle_gamma  60.00000
_cell_volume       210.69010
_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 0.50000 0.50000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.27057 0.27057 0.18828 1.00000
  Se2 Se 0.72943 0.72943 0.81172 1.00000
  O1 O 0.21116 0.21116 0.36653 1.00000
  O2 O 0.61751 0.25647 0.13032 1.00000
  O3 O 0.78884 0.78884 0.63347 1.00000
  O4 O 0.99570 0.61751 0.13032 1.00000
  O5 O 0.00430 0.38249 0.86968 1.00000
  O6 O 0.25647 0.99570 0.13032 1.00000
  O7 O 0.74353 0.00430 0.86968 1.00000
  O8 O 0.38249 0.74353 0.86968 1.00000
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