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Cs6Br2OF

Alexandria ALEX

Alex-ID: agm004934026 · Space group: P-3m1 (#164)

Basic Information

Formula
Cs6Br2OF
Alex-ID
agm004934026
Elements
4
Sites
10
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
473.41
ų
Cell a
7.7044
Å
Cell b
8.4233
Å
Cell c
8.4233
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6Br2OF
Cs
6.00 · 60.0%
Br
2.00 · 20.0%
O
1.00 · 10.0%
F
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0722
eV/atom
Formation energy
-1.5999
eV/atom
Corrected total energy
-30.8621
eV
Raw total energy
-30.1598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5220
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_442_spg164

Decomposition

Cs3O CsBr CsF

Computed at

2022-08-01 07:50:51.869307

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: agm004934026).

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 agm004934026
data_agm004934026
_cell_length_a     7.70439
_cell_length_b     8.42335
_cell_length_c     8.42335
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       473.41100
_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 0.77040 0.15515 0.31031 1.00000
  Cs2 Cs 0.77040 0.15515 0.84485 1.00000
  Cs3 Cs 0.77040 0.68969 0.84485 1.00000
  Cs4 Cs 0.22960 0.84485 0.15515 1.00000
  Cs5 Cs 0.22960 0.31031 0.15515 1.00000
  Cs6 Cs 0.22960 0.84485 0.68969 1.00000
  Br1 Br 0.11820 0.33333 0.66667 1.00000
  Br2 Br 0.88180 0.66667 0.33333 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  F1 F 0.50000 0.00000 0.00000 1.00000
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