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CsOsBr6

Alexandria ALEX

Alex-ID: agm078303034 · Space group: C2/c (#15)

Basic Information

Formula
CsOsBr6
Alex-ID
agm078303034
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
577.65
ų
Cell a
7.3020
Å
Cell b
7.3020
Å
Cell c
13.2485
Å
α angle
101.10
°
β angle
78.90
°
γ angle
123.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsOsBr6
Cs
2.00 · 12.5%
Os
2.00 · 12.5%
Br
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5751
eV/atom
Corrected total energy
-53.4478
eV
Raw total energy
-53.4478
eV

Electronic Structure

Indirect band gap
0.4331
eV
Direct band gap
0.4674
eV
DOS at Fermi level
-0.5657
Total magnetisation
5.8626
μB

Additional Information

Prototype ID

ABC6_602_spg15

Decomposition

CsOsBr6

Computed at

2025-02-28 12:22:42

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: agm078303034).

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 agm078303034
data_agm078303034
_cell_length_a     7.30196
_cell_length_b     7.30196
_cell_length_c     13.24846
_cell_angle_alpha  101.10495
_cell_angle_beta   78.89505
_cell_angle_gamma  123.05844
_cell_volume       577.64931
_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 0.10216 0.10216 0.25000 1.00000
  Cs2 Cs 0.89784 0.89784 0.75000 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.79614 0.11148 0.03734 1.00000
  Br2 Br 0.20386 0.88852 0.96266 1.00000
  Br3 Br 0.11148 0.79614 0.46266 1.00000
  Br4 Br 0.88852 0.20386 0.53734 1.00000
  Br5 Br 0.54571 0.70117 0.39711 1.00000
  Br6 Br 0.45429 0.29883 0.60289 1.00000
  Br7 Br 0.70117 0.54571 0.10289 1.00000
  Br8 Br 0.29883 0.45429 0.89711 1.00000
  Br9 Br 0.61868 0.19211 0.34195 1.00000
  Br10 Br 0.38132 0.80789 0.65805 1.00000
  Br11 Br 0.19211 0.61868 0.15805 1.00000
  Br12 Br 0.80789 0.38132 0.84195 1.00000
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