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CsNbV(O2F)2

Alexandria ALEX

Alex-ID: agm010875263 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
CsNbV(O2F)2
Alex-ID
agm010875263
Elements
5
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
293.16
ų
Cell a
7.3798
Å
Cell b
7.3798
Å
Cell c
7.4030
Å
α angle
61.13
°
β angle
61.13
°
γ angle
90.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNbV(O2F)2
Cs
2.00 · 11.1%
Nb
2.00 · 11.1%
V
2.00 · 11.1%
O
8.00 · 44.4%
F
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-2.9459
eV/atom
Corrected total energy
-138.4627
eV
Raw total energy
-129.4804
eV

Electronic Structure

Indirect band gap
2.0999
eV
Direct band gap
2.0999
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9980
μB

Additional Information

Prototype ID

ABCD2E4_3_spg5

Decomposition

NbVO4 Cs2Nb2(OF2)3 Cs2VF5 Cs2V3O8 CsNbV2O8

Computed at

2024-08-24 23:47:55.901092

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: agm010875263).

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 agm010875263
data_agm010875263
_cell_length_a     7.37981
_cell_length_b     7.37981
_cell_length_c     7.40303
_cell_angle_alpha  61.13420
_cell_angle_beta   61.13420
_cell_angle_gamma  90.62295
_cell_volume       293.15987
_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 0.86583 0.13417 0.50000 1.00000
  Cs2 Cs 0.13072 0.86928 0.00000 1.00000
  Nb1 Nb 0.52928 0.53637 0.71881 1.00000
  Nb2 Nb 0.46363 0.47072 0.28119 1.00000
  V1 V 0.01208 0.49371 0.75491 1.00000
  V2 V 0.50629 0.98792 0.24509 1.00000
  O1 O 0.17384 0.42314 0.51291 1.00000
  O2 O 0.18370 0.45081 0.86000 1.00000
  O3 O 0.54919 0.81630 0.14000 1.00000
  O4 O 0.43260 0.56740 0.00000 1.00000
  O5 O 0.56112 0.43888 0.50000 1.00000
  O6 O 0.57686 0.82616 0.48709 1.00000
  O7 O 0.44636 0.18448 0.35174 1.00000
  O8 O 0.81552 0.55364 0.64826 1.00000
  F1 F 0.18344 0.81656 0.50000 1.00000
  F2 F 0.42851 0.17995 0.99851 1.00000
  F3 F 0.82005 0.57149 0.00149 1.00000
  F4 F 0.82096 0.17904 0.00000 1.00000
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