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Cs5Sb(O2F)2

Alexandria ALEX

Alex-ID: agm004680274 · Space group: Amm2 (#38)

Basic Information

Formula
Cs5Sb(O2F)2
Alex-ID
agm004680274
Elements
4
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
337.48
ų
Cell a
7.0953
Å
Cell b
6.6513
Å
Cell c
8.4541
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Sb(O2F)2
Cs
5.00 · 41.7%
Sb
1.00 · 8.3%
O
4.00 · 33.3%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-2.2136
eV/atom
Corrected total energy
-57.6417
eV
Raw total energy
-54.8325
eV

Electronic Structure

Indirect band gap
2.7866
eV
Direct band gap
2.7866
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1437
μB

Additional Information

Prototype ID

AB2C4D5_47_spg38

Decomposition

Cs3SbO4 CsF

Computed at

2022-06-23 14:01:36.272077

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: agm004680274).

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 agm004680274
data_agm004680274
_cell_length_a     7.09527
_cell_length_b     6.65134
_cell_length_c     8.45407
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.23353
_cell_volume       337.48465
_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 0.08027 0.36220 0.23720 1.00000
  Cs2 Cs 0.40633 0.00000 0.50000 1.00000
  Cs3 Cs 0.08027 0.36220 0.76280 1.00000
  Cs4 Cs 0.71807 0.63780 0.76280 1.00000
  Cs5 Cs 0.71807 0.63780 0.23720 1.00000
  Sb1 Sb 0.41211 1.00000 0.00000 1.00000
  O1 O 0.57399 0.00000 0.18269 1.00000
  O2 O 0.57399 0.00000 0.81731 1.00000
  O3 O 0.39440 0.27802 0.00000 1.00000
  O4 O 0.11638 0.72198 0.00000 1.00000
  F1 F 0.95275 0.57373 0.50000 1.00000
  F2 F 0.37902 0.42627 0.50000 1.00000
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