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CsV(PO4)2

Alexandria ALEX

Alex-ID: agm002177516 · Space group: C2/m (#12)

Basic Information

Formula
CsV(PO4)2
Alex-ID
agm002177516
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.72
ų
Cell a
4.9508
Å
Cell b
4.9505
Å
Cell c
8.9875
Å
α angle
86.48
°
β angle
86.48
°
γ angle
62.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsV(PO4)2
Cs
1.00 · 8.3%
P
2.00 · 16.7%
O
8.00 · 66.7%
V
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-2.5820
eV/atom
Corrected total energy
-91.4447
eV
Raw total energy
-84.1443
eV

Electronic Structure

Indirect band gap
1.1704
eV
Direct band gap
1.2098
eV
DOS at Fermi level
-0.0042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_326_spg12

Decomposition

Cs2V4(PO6)3 VPO5 Cs2VP4O13 CsO12

Computed at

2023-03-26 14:05:17.679146

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: agm002177516).

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 agm002177516
data_agm002177516
_cell_length_a     4.95080
_cell_length_b     4.95050
_cell_length_c     8.98754
_cell_angle_alpha  86.47912
_cell_angle_beta   86.48359
_cell_angle_gamma  62.97679
_cell_volume       195.71714
_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 0.50000 1.00000
  P1 P 0.63866 0.63861 0.18130 1.00000
  P2 P 0.36134 0.36139 0.81870 1.00000
  O1 O 0.78666 0.78669 0.06479 1.00000
  O2 O 0.22096 0.70517 0.85509 1.00000
  O3 O 0.31996 0.31981 0.65982 1.00000
  O4 O 0.29495 0.77876 0.14481 1.00000
  O5 O 0.77904 0.29483 0.14491 1.00000
  O6 O 0.21334 0.21331 0.93521 1.00000
  O7 O 0.68004 0.68019 0.34018 1.00000
  O8 O 0.70505 0.22124 0.85519 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
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