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NaOsBr6

Alexandria ALEX

Alex-ID: agm003763014 · Space group: R-3 (#148)

Basic Information

Formula
NaOsBr6
Alex-ID
agm003763014
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
253.61
ų
Cell a
6.8435
Å
Cell b
6.8460
Å
Cell c
7.3928
Å
α angle
62.44
°
β angle
62.47
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaOsBr6
Na
1.00 · 12.5%
Os
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.4364
eV/atom
Corrected total energy
-26.0770
eV
Raw total energy
-26.0769
eV

Electronic Structure

Indirect band gap
0.2599
eV
Direct band gap
0.3123
eV
DOS at Fermi level
0.8595
Total magnetisation
3.0450
μB

Additional Information

Prototype ID

ABC6_206_spg148

Decomposition

NaOsBr6

Computed at

2022-04-20 04:30:43.094247

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: agm003763014).

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 agm003763014
data_agm003763014
_cell_length_a     6.84352
_cell_length_b     6.84601
_cell_length_c     7.39279
_cell_angle_alpha  62.44254
_cell_angle_beta   62.46710
_cell_angle_gamma  59.99985
_cell_volume       253.60895
_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
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.04318 0.38871 0.77237 1.00000
  Br2 Br 0.79534 0.04340 0.77228 1.00000
  Br3 Br 0.61135 0.20434 0.22772 1.00000
  Br4 Br 0.20466 0.95660 0.22772 1.00000
  Br5 Br 0.95682 0.61129 0.22763 1.00000
  Br6 Br 0.38865 0.79566 0.77228 1.00000
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