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K2Os(Br2O)2

Alexandria ALEX

Alex-ID: agm004564809 · Space group: C2/m (#12)

Basic Information

Formula
K2Os(Br2O)2
Alex-ID
agm004564809
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.00
ų
Cell a
7.4077
Å
Cell b
7.1825
Å
Cell c
7.1825
Å
α angle
64.22
°
β angle
57.09
°
γ angle
57.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Os(Br2O)2
K
2.00 · 22.2%
Os
1.00 · 11.1%
Br
4.00 · 44.4%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-1.2500
eV/atom
Corrected total energy
-41.2924
eV
Raw total energy
-39.8879
eV

Electronic Structure

Indirect band gap
1.6078
eV
Direct band gap
1.6083
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_3_spg139

Decomposition

K4Os2Br10O KBr3 OsO4 KBr

Computed at

2022-06-19 20:32:42.228595

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: agm004564809).

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 agm004564809
data_agm004564809
_cell_length_a     7.40768
_cell_length_b     7.18249
_cell_length_c     7.18249
_cell_angle_alpha  64.21908
_cell_angle_beta   57.09192
_cell_angle_gamma  57.09192
_cell_volume       264.00244
_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
  K1 K 0.20345 0.74748 0.74748 1.00000
  K2 K 0.79655 0.25252 0.25252 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.29075 0.72917 0.20883 1.00000
  Br2 Br 0.70925 0.79117 0.27083 1.00000
  Br3 Br 0.70925 0.27083 0.79117 1.00000
  Br4 Br 0.29075 0.20883 0.72917 1.00000
  O1 O 0.26130 0.18492 0.18492 1.00000
  O2 O 0.73870 0.81508 0.81508 1.00000
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