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CsV2(O2F)2

Alexandria ALEX

Alex-ID: agm010877178 · Space group: Cc (#9)

Basic Information

Formula
CsV2(O2F)2
Alex-ID
agm010877178
Elements
4
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
270.67
ų
Cell a
7.2109
Å
Cell b
7.2109
Å
Cell c
7.1476
Å
α angle
60.95
°
β angle
60.95
°
γ angle
89.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsV2(O2F)2
Cs
2.00 · 11.1%
V
4.00 · 22.2%
O
8.00 · 44.4%
F
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-2.6451
eV/atom
Corrected total energy
-131.1474
eV
Raw total energy
-118.8010
eV

Electronic Structure

Indirect band gap
1.8428
eV
Direct band gap
1.9276
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9981
μB

Additional Information

Prototype ID

AB2C2D4_753_spg9

Decomposition

Cs2V5O13 Cs2VF6 V4O9 VO2

Computed at

2024-08-24 23:52:30.557665

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: agm010877178).

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 agm010877178
data_agm010877178
_cell_length_a     7.21091
_cell_length_b     7.21091
_cell_length_c     7.14760
_cell_angle_alpha  60.95296
_cell_angle_beta   60.95296
_cell_angle_gamma  89.76874
_cell_volume       270.67487
_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 0.36730 0.63855 0.23967 1.00000
  Cs2 Cs 0.63855 0.36730 0.73967 1.00000
  V1 V 0.01559 0.50323 0.97664 1.00000
  V2 V 0.50323 0.01559 0.47664 1.00000
  V3 V 0.97500 0.98213 0.00542 1.00000
  V4 V 0.98213 0.97500 0.50542 1.00000
  O1 O 0.06451 0.31962 0.88476 1.00000
  O2 O 0.07043 0.95656 0.24412 1.00000
  O3 O 0.31962 0.06451 0.38476 1.00000
  O4 O 0.70513 0.96621 0.60100 1.00000
  O5 O 0.70211 0.94606 0.23411 1.00000
  O6 O 0.95656 0.07043 0.74412 1.00000
  O7 O 0.96621 0.70513 0.10100 1.00000
  O8 O 0.94606 0.70211 0.73411 1.00000
  F1 F 0.07380 0.32672 0.25428 1.00000
  F2 F 0.68724 0.33981 0.24002 1.00000
  F3 F 0.32672 0.07380 0.75428 1.00000
  F4 F 0.33981 0.68724 0.74002 1.00000
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