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HEAS Data Platform · Materials Science Database

Cs6O2F

Alexandria ALEX

Alex-ID: agm005689148 · Space group: C2/m (#12)

Basic Information

Formula
Cs6O2F
Alex-ID
agm005689148
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
431.24
ų
Cell a
4.3243
Å
Cell b
9.2077
Å
Cell c
13.3711
Å
α angle
122.51
°
β angle
90.00
°
γ angle
103.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6O2F
Cs
6.00 · 66.7%
O
2.00 · 22.2%
F
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4742
eV/atom
Corrected total energy
-29.7434
eV
Raw total energy
-28.3388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
2.4204
Total magnetisation
0.0865
μB

Additional Information

Prototype ID

AB2C6_1739_spg12

Decomposition

Cs6O2F

Computed at

2023-07-09 01:04:05.560929

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: agm005689148).

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 agm005689148
data_agm005689148
_cell_length_a     4.32429
_cell_length_b     9.20772
_cell_length_c     13.37109
_cell_angle_alpha  122.50503
_cell_angle_beta   89.99999
_cell_angle_gamma  103.58094
_cell_volume       431.23597
_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 0.03495 0.06989 0.75408 1.00000
  Cs2 Cs 0.70127 0.40255 0.07329 1.00000
  Cs3 Cs 0.29873 0.59745 0.92671 1.00000
  Cs4 Cs 0.64114 0.28229 0.60446 1.00000
  Cs5 Cs 0.35886 0.71771 0.39554 1.00000
  Cs6 Cs 0.96505 0.93011 0.24592 1.00000
  O1 O 0.66250 0.32499 0.82450 1.00000
  O2 O 0.33750 0.67501 0.17550 1.00000
  F1 F 0.00000 0.00000 0.50000 1.00000
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