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CsV3O8

Alexandria ALEX

Alex-ID: agm003232292 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsV3O8
Alex-ID
agm003232292
Elements
3
Sites
24
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
379.37
ų
Cell a
8.7518
Å
Cell b
5.1484
Å
Cell c
8.4999
Å
α angle
82.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsV3O8
Cs
2.00 · 8.3%
V
6.00 · 25.0%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3844
eV/atom
Corrected total energy
-192.9817
eV
Raw total energy
-171.6531
eV

Electronic Structure

Indirect band gap
2.1191
eV
Direct band gap
2.2552
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_74_spg11

Decomposition

CsV3O8

Computed at

2021-12-11 12:31:19.736139

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: agm003232292).

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 agm003232292
data_agm003232292
_cell_length_a     8.75181
_cell_length_b     5.14844
_cell_length_c     8.49988
_cell_angle_alpha  82.11863
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       379.37129
_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 0.25000 0.06990 0.05512 1.00000
  Cs2 Cs 0.75000 0.93010 0.94488 1.00000
  V1 V 0.55766 0.43953 0.33165 1.00000
  V2 V 0.05766 0.56047 0.66835 1.00000
  V3 V 0.44234 0.56047 0.66835 1.00000
  V4 V 0.94234 0.43953 0.33165 1.00000
  V5 V 0.25000 0.08087 0.56379 1.00000
  V6 V 0.75000 0.91913 0.43621 1.00000
  O1 O 0.60401 0.11460 0.29722 1.00000
  O2 O 0.10401 0.88540 0.70278 1.00000
  O3 O 0.39599 0.88540 0.70278 1.00000
  O4 O 0.89599 0.11460 0.29722 1.00000
  O5 O 0.55244 0.43502 0.81470 1.00000
  O6 O 0.05244 0.56498 0.18530 1.00000
  O7 O 0.44756 0.56498 0.18530 1.00000
  O8 O 0.94756 0.43502 0.81470 1.00000
  O9 O 0.75000 0.08863 0.58399 1.00000
  O10 O 0.25000 0.91137 0.41601 1.00000
  O11 O 0.75000 0.57932 0.26686 1.00000
  O12 O 0.25000 0.42068 0.73314 1.00000
  O13 O 0.91027 0.67272 0.49755 1.00000
  O14 O 0.41027 0.32728 0.50245 1.00000
  O15 O 0.08973 0.32728 0.50245 1.00000
  O16 O 0.58973 0.67272 0.49755 1.00000
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