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Cs2SrOsBr6

Alexandria ALEX

Alex-ID: agm004470713 · Space group: Fm-3m (#225)

Basic Information

Formula
Cs2SrOsBr6
Alex-ID
agm004470713
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
345.00
ų
Cell a
7.8725
Å
Cell b
7.8725
Å
Cell c
7.8724
Å
α angle
60.00
°
β angle
60.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2SrOsBr6
Cs
2.00 · 20.0%
Sr
1.00 · 10.0%
Os
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2571
eV/atom
Formation energy
-1.1700
eV/atom
Corrected total energy
-36.3692
eV
Raw total energy
-36.3692
eV

Electronic Structure

Indirect band gap
0.9151
eV
Direct band gap
0.9151
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

CsSrBr3 Cs2OsBr6 Os

Computed at

2017-09-08 00:52:21

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: agm004470713).

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 agm004470713
data_agm004470713
_cell_length_a     7.87252
_cell_length_b     7.87252
_cell_length_c     7.87243
_cell_angle_alpha  59.99961
_cell_angle_beta   59.99961
_cell_angle_gamma  90.00000
_cell_volume       344.99756
_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 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.22986 0.22986 0.54028 1.00000
  Br2 Br 0.77014 0.77014 0.45972 1.00000
  Br3 Br 0.22985 0.22985 0.00000 1.00000
  Br4 Br 0.77015 0.77015 0.00000 1.00000
  Br5 Br 0.77015 0.22985 0.00000 1.00000
  Br6 Br 0.22985 0.77015 0.00000 1.00000
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