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CsV2PO8

Alexandria ALEX

Alex-ID: agm004879934 · Space group: P-3 (#147)

Basic Information

Formula
CsV2PO8
Alex-ID
agm004879934
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
198.67
ų
Cell a
5.1467
Å
Cell b
5.1467
Å
Cell c
8.6606
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsV2PO8
Cs
1.00 · 8.3%
V
2.00 · 16.7%
P
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1398
eV/atom
Formation energy
-2.3622
eV/atom
Corrected total energy
-92.5160
eV
Raw total energy
-83.5337
eV

Electronic Structure

Indirect band gap
2.8252
eV
Direct band gap
2.8541
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_719_spg164

Decomposition

CsV3O8 Cs2V4(PO6)3 Cs3V5O14 CsO12

Computed at

2023-01-05 23:21:45.417587

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: agm004879934).

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 agm004879934
data_agm004879934
_cell_length_a     5.14672
_cell_length_b     5.14672
_cell_length_c     8.66057
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       198.67299
_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
  V1 V 0.66667 0.33333 0.32473 1.00000
  V2 V 0.33333 0.66667 0.67527 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
  O1 O 0.33333 0.66667 0.86657 1.00000
  O2 O 0.29660 0.22712 0.38436 1.00000
  O3 O 0.77288 0.06948 0.38436 1.00000
  O4 O 0.66667 0.33333 0.13343 1.00000
  O5 O 0.22712 0.93052 0.61564 1.00000
  O6 O 0.70340 0.77288 0.61564 1.00000
  O7 O 0.06948 0.29660 0.61564 1.00000
  O8 O 0.93052 0.70340 0.38436 1.00000
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