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Os(SeBr4)2

Alexandria ALEX

Alex-ID: agm005952736 · Space group: P-1 (#2)

Basic Information

Formula
Os(SeBr4)2
Alex-ID
agm005952736
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
401.98
ų
Cell a
8.2200
Å
Cell b
7.3117
Å
Cell c
7.6488
Å
α angle
83.25
°
β angle
92.51
°
γ angle
62.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os(SeBr4)2
Os
1.00 · 9.1%
Se
2.00 · 18.2%
Br
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
-0.1004
eV/atom
Corrected total energy
-32.6981
eV
Raw total energy
-32.6981
eV

Electronic Structure

Indirect band gap
0.1662
eV
Direct band gap
0.1718
eV
DOS at Fermi level
4.4473
Total magnetisation
2.0528
μB

Additional Information

Prototype ID

AB2C8_1510_spg2

Decomposition

Os(SeBr6)2 OsSe2

Computed at

2023-09-30 06:14:19

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: agm005952736).

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 agm005952736
data_agm005952736
_cell_length_a     8.21997
_cell_length_b     7.31165
_cell_length_c     7.64876
_cell_angle_alpha  83.24623
_cell_angle_beta   92.50647
_cell_angle_gamma  62.38425
_cell_volume       401.97560
_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
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.71642 0.08939 0.15458 1.00000
  Se2 Se 0.28358 0.91061 0.84542 1.00000
  Br1 Br 0.21564 0.67015 0.20913 1.00000
  Br2 Br 0.71408 0.77759 0.27662 1.00000
  Br3 Br 0.10426 0.20128 0.16293 1.00000
  Br4 Br 0.89574 0.79872 0.83707 1.00000
  Br5 Br 0.28592 0.22241 0.72338 1.00000
  Br6 Br 0.78436 0.32985 0.79087 1.00000
  Br7 Br 0.74252 0.21608 0.42442 1.00000
  Br8 Br 0.25748 0.78392 0.57558 1.00000
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