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Mg2Os

Alexandria ALEX

Alex-ID: agm005457090 · Space group: I4_1/amd (#141)

Basic Information

Formula
Mg2Os
Alex-ID
agm005457090
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
109.25
ų
Cell a
13.6994
Å
Cell b
13.6994
Å
Cell c
13.6994
Å
α angle
168.10
°
β angle
168.10
°
γ angle
16.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Os
Mg
4.00 · 66.7%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3112
eV/atom
Formation energy
0.3112
eV/atom
Corrected total energy
-26.9709
eV
Raw total energy
-26.9709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.2828
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

Os Mg

Computed at

2023-03-21 11:20:52.160922

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: agm005457090).

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 agm005457090
data_agm005457090
_cell_length_a     13.69941
_cell_length_b     13.69941
_cell_length_c     13.69941
_cell_angle_alpha  168.10343
_cell_angle_beta   168.10343
_cell_angle_gamma  16.85479
_cell_volume       109.25154
_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 0.57161 0.57161 0.00000 1.00000
  Mg2 Mg 0.17839 0.67839 0.50000 1.00000
  Mg3 Mg 0.42839 0.42839 0.00000 1.00000
  Mg4 Mg 0.32161 0.82161 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
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