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Cs2NaV3F12

Alexandria ALEX

Alex-ID: agm004497899 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs2NaV3F12
Alex-ID
agm004497899
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
312.57
ų
Cell a
7.6147
Å
Cell b
7.6147
Å
Cell c
7.6147
Å
α angle
60.05
°
β angle
60.05
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NaV3F12
Cs
2.00 · 11.1%
Na
1.00 · 5.6%
V
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.2311
eV/atom
Corrected total energy
-105.5936
eV
Raw total energy
-100.5476
eV

Electronic Structure

Indirect band gap
1.9463
eV
Direct band gap
1.9463
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Cs2NaV3F12

Computed at

2022-06-20 01:22:35.745275

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: agm004497899).

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 agm004497899
data_agm004497899
_cell_length_a     7.61474
_cell_length_b     7.61474
_cell_length_c     7.61474
_cell_angle_alpha  60.05039
_cell_angle_beta   60.05039
_cell_angle_gamma  60.05039
_cell_volume       312.56930
_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 0.62409 0.62409 0.62409 1.00000
  Cs2 Cs 0.37591 0.37591 0.37591 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.50000 0.00000 1.00000
  V3 V 0.00000 0.00000 0.50000 1.00000
  F1 F 0.30314 0.30314 0.91579 1.00000
  F2 F 0.91027 0.91027 0.37147 1.00000
  F3 F 0.37147 0.91027 0.91027 1.00000
  F4 F 0.91579 0.30314 0.30314 1.00000
  F5 F 0.91027 0.37147 0.91027 1.00000
  F6 F 0.30314 0.91579 0.30314 1.00000
  F7 F 0.69686 0.69686 0.08421 1.00000
  F8 F 0.08973 0.08973 0.62853 1.00000
  F9 F 0.62853 0.08973 0.08973 1.00000
  F10 F 0.08421 0.69686 0.69686 1.00000
  F11 F 0.08973 0.62853 0.08973 1.00000
  F12 F 0.69686 0.08421 0.69686 1.00000
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