Navigation

HEAS Data Platform · Materials Science Database

Na(OsBr4)2

Alexandria ALEX

Alex-ID: agm005995337 · Space group: P-1 (#2)

Basic Information

Formula
Na(OsBr4)2
Alex-ID
agm005995337
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
382.49
ų
Cell a
7.5207
Å
Cell b
7.4465
Å
Cell c
8.9039
Å
α angle
125.73
°
β angle
71.33
°
γ angle
104.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(OsBr4)2
Na
1.00 · 9.1%
Os
2.00 · 18.2%
Br
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3856
eV/atom
Corrected total energy
-41.4027
eV
Raw total energy
-41.4027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3137
eV
DOS at Fermi level
3.4960
Total magnetisation
0.8090
μB

Additional Information

Prototype ID

AB2C8_1890_spg2

Decomposition

Na(OsBr4)2

Computed at

2023-09-27 20:12:28

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: agm005995337).

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 agm005995337
data_agm005995337
_cell_length_a     7.52068
_cell_length_b     7.44649
_cell_length_c     8.90394
_cell_angle_alpha  125.73236
_cell_angle_beta   71.32947
_cell_angle_gamma  104.01488
_cell_volume       382.48518
_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 0.99999 0.99997 0.99998 1.00000
  Os1 Os 0.16025 0.51378 0.96539 1.00000
  Os2 Os 0.83976 0.48624 0.03460 1.00000
  Br1 Br 0.23489 0.46167 0.18599 1.00000
  Br2 Br 0.76513 0.53833 0.81399 1.00000
  Br3 Br 0.75868 0.86838 0.28270 1.00000
  Br4 Br 0.24668 0.57944 0.71054 1.00000
  Br5 Br 0.23981 0.90910 0.17858 1.00000
  Br6 Br 0.24129 0.13162 0.71729 1.00000
  Br7 Br 0.75331 0.42057 0.28944 1.00000
  Br8 Br 0.76022 0.09092 0.82140 1.00000
Get direct link