Navigation

HEAS Data Platform · Materials Science Database

Cs4O2F3

Alexandria ALEX

Alex-ID: agm005648672 · Space group: C2/c (#15)

Basic Information

Formula
Cs4O2F3
Alex-ID
agm005648672
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
533.51
ų
Cell a
8.1529
Å
Cell b
8.8743
Å
Cell c
8.7247
Å
α angle
120.57
°
β angle
99.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4O2F3
Cs
8.00 · 44.4%
O
4.00 · 22.2%
F
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-2.3076
eV/atom
Corrected total energy
-76.7437
eV
Raw total energy
-73.9345
eV

Electronic Structure

Indirect band gap
0.4053
eV
Direct band gap
0.4181
eV
DOS at Fermi level
1.9023
Total magnetisation
2.0019
μB

Additional Information

Prototype ID

A2B3C4_908_spg15

Decomposition

Cs2O2F CsF

Computed at

2023-06-27 20:44:43.453673

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: agm005648672).

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 agm005648672
data_agm005648672
_cell_length_a     8.15288
_cell_length_b     8.87433
_cell_length_c     8.72465
_cell_angle_alpha  120.56913
_cell_angle_beta   99.45980
_cell_angle_gamma  90.00001
_cell_volume       533.51439
_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 0.47811 0.72040 0.96757 1.00000
  Cs2 Cs 0.02189 0.75283 0.03243 1.00000
  Cs3 Cs 0.52189 0.27960 0.03243 1.00000
  Cs4 Cs 0.97811 0.24717 0.96757 1.00000
  Cs5 Cs 0.81690 0.67730 0.50254 1.00000
  Cs6 Cs 0.68310 0.17476 0.49746 1.00000
  Cs7 Cs 0.18310 0.32270 0.49746 1.00000
  Cs8 Cs 0.31690 0.82524 0.50254 1.00000
  O1 O 0.46619 0.48385 0.41644 1.00000
  O2 O 0.03381 0.06740 0.58356 1.00000
  O3 O 0.53381 0.51615 0.58356 1.00000
  O4 O 0.96619 0.93260 0.41644 1.00000
  F1 F 0.14722 0.71286 0.72104 1.00000
  F2 F 0.35278 0.99182 0.27896 1.00000
  F3 F 0.85278 0.28714 0.27896 1.00000
  F4 F 0.64722 0.00818 0.72104 1.00000
  F5 F 0.75000 0.51036 0.00000 1.00000
  F6 F 0.25000 0.48964 1.00000 1.00000
Get direct link