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MgOsBr3

Alexandria ALEX

Alex-ID: agm002518655 · Space group: Pm-3m (#221)

Basic Information

Formula
MgOsBr3
Alex-ID
agm002518655
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
144.85
ų
Cell a
5.2518
Å
Cell b
5.2518
Å
Cell c
5.2518
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgOsBr3
Mg
1.00 · 20.0%
Os
1.00 · 20.0%
Br
3.00 · 60.0%

Energy & Stability

Energy above hull
1.4589
eV/atom
Formation energy
0.5476
eV/atom
Corrected total energy
-15.1052
eV
Raw total energy
-15.1052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2142
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

MgOsBr6 Os MgBr2

Computed at

2014-12-19 03:33:30

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: agm002518655).

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 agm002518655
data_agm002518655
_cell_length_a     5.25180
_cell_length_b     5.25180
_cell_length_c     5.25180
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       144.85210
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.00000 0.50000 0.00000 1.00000
  Br2 Br 0.00000 0.00000 0.50000 1.00000
  Br3 Br 0.50000 0.00000 0.00000 1.00000
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