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Mg2AlOs2

Alexandria ALEX

Alex-ID: agm002932408 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg2AlOs2
Alex-ID
agm002932408
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
83.55
ų
Cell a
3.5141
Å
Cell b
3.5141
Å
Cell c
7.2076
Å
α angle
75.89
°
β angle
75.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2AlOs2
Mg
2.00 · 40.0%
Os
2.00 · 40.0%
Al
1.00 · 20.0%

Energy & Stability

Energy above hull
0.8594
eV/atom
Formation energy
0.6910
eV/atom
Corrected total energy
-25.9390
eV
Raw total energy
-25.9390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
6.0370
Total magnetisation
1.0910
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Al2Os Mg Os

Computed at

2016-11-30 22:16:37

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: agm002932408).

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 agm002932408
data_agm002932408
_cell_length_a     3.51408
_cell_length_b     3.51408
_cell_length_c     7.20764
_cell_angle_alpha  75.89056
_cell_angle_beta   75.89056
_cell_angle_gamma  90.00000
_cell_volume       83.54904
_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 0.75000 0.25000 0.50000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
  Os1 Os 0.40592 0.40592 0.18815 1.00000
  Os2 Os 0.59408 0.59408 0.81185 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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