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Cs2OF6

Alexandria ALEX

Alex-ID: agm005776502 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Cs2OF6
Alex-ID
agm005776502
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
363.16
ų
Cell a
6.3848
Å
Cell b
6.3998
Å
Cell c
8.8877
Å
α angle
90.00
°
β angle
90.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2OF6
Cs
4.00 · 22.2%
O
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2256
eV/atom
Formation energy
-1.5018
eV/atom
Corrected total energy
-57.4217
eV
Raw total energy
-56.0171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
22.2392
Total magnetisation
4.1353
μB

Additional Information

Prototype ID

AB2C6_807_spg14

Decomposition

CsOF3 CsF3

Computed at

2023-07-09 03:26:52.782349

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: agm005776502).

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 agm005776502
data_agm005776502
_cell_length_a     6.38479
_cell_length_b     6.39980
_cell_length_c     8.88775
_cell_angle_alpha  90.00000
_cell_angle_beta   90.18145
_cell_angle_gamma  89.99998
_cell_volume       363.16388
_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 0.00023 0.50156 0.74998 1.00000
  Cs2 Cs 0.49977 0.00156 0.75002 1.00000
  Cs3 Cs 0.50023 0.99844 0.24998 1.00000
  Cs4 Cs 0.99977 0.49844 0.25002 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
  F1 F 0.00137 0.99746 0.30507 1.00000
  F2 F 0.80837 0.80785 0.50016 1.00000
  F3 F 0.79068 0.79039 0.00016 1.00000
  F4 F 0.70932 0.29039 0.49984 1.00000
  F5 F 0.69163 0.30785 0.99984 1.00000
  F6 F 0.49863 0.49746 0.19493 1.00000
  F7 F 0.99863 0.00254 0.69493 1.00000
  F8 F 0.19163 0.19215 0.49984 1.00000
  F9 F 0.20932 0.20961 0.99984 1.00000
  F10 F 0.29068 0.70961 0.50016 1.00000
  F11 F 0.30837 0.69215 0.00016 1.00000
  F12 F 0.50137 0.50254 0.80507 1.00000
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