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Cs6OF2

Alexandria ALEX

Alex-ID: agm005709367 · Space group: C2/m (#12)

Basic Information

Formula
Cs6OF2
Alex-ID
agm005709367
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
468.35
ų
Cell a
4.6109
Å
Cell b
8.4574
Å
Cell c
12.8456
Å
α angle
103.12
°
β angle
90.00
°
γ angle
105.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6OF2
Cs
6.00 · 66.7%
O
1.00 · 11.1%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
-1.6268
eV/atom
Corrected total energy
-27.5791
eV
Raw total energy
-26.8768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
2.9174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_928_spg12

Decomposition

Cs7O Cs3O CsF

Computed at

2023-07-09 03:36:25.603045

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: agm005709367).

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 agm005709367
data_agm005709367
_cell_length_a     4.61086
_cell_length_b     8.45745
_cell_length_c     12.84564
_cell_angle_alpha  103.12347
_cell_angle_beta   90.00004
_cell_angle_gamma  105.81854
_cell_volume       468.34731
_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 0.11791 0.23583 0.70561 1.00000
  Cs2 Cs 0.14742 0.29484 0.13902 1.00000
  Cs3 Cs 0.85258 0.70516 0.86098 1.00000
  Cs4 Cs 0.40289 0.80578 0.56818 1.00000
  Cs5 Cs 0.59711 0.19422 0.43182 1.00000
  Cs6 Cs 0.88209 0.76417 0.29439 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
  F1 F 0.29863 0.59726 0.72855 1.00000
  F2 F 0.70137 0.40274 0.27145 1.00000
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