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MgAl2H8Os

Alexandria ALEX

Alex-ID: agm007201243 · Space group: R-3m (#166)

Basic Information

Formula
MgAl2H8Os
Alex-ID
agm007201243
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
100.94
ų
Cell a
6.7892
Å
Cell b
6.7892
Å
Cell c
6.7892
Å
α angle
36.88
°
β angle
36.88
°
γ angle
36.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl2H8Os
Mg
1.00 · 8.3%
Al
2.00 · 16.7%
H
8.00 · 66.7%
Os
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1700
eV/atom
Formation energy
-0.1047
eV/atom
Corrected total energy
-47.4896
eV
Raw total energy
-47.4896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1793
eV
DOS at Fermi level
1.0484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1049_spg2

Decomposition

AlH9 Mg2H6Os AlH3 Al2Os

Computed at

2024-01-28 14:44:31.529440

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: agm007201243).

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 agm007201243
data_agm007201243
_cell_length_a     6.78921
_cell_length_b     6.78921
_cell_length_c     6.78921
_cell_angle_alpha  36.87506
_cell_angle_beta   36.87506
_cell_angle_gamma  36.87506
_cell_volume       100.94453
_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 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.28184 0.28184 0.28184 1.00000
  Al2 Al 0.71816 0.71816 0.71816 1.00000
  H1 H 0.19393 0.19393 0.19393 1.00000
  H2 H 0.26254 0.77080 0.77021 1.00000
  H3 H 0.80607 0.80607 0.80607 1.00000
  H4 H 0.77021 0.26254 0.77080 1.00000
  H5 H 0.22979 0.73746 0.22920 1.00000
  H6 H 0.77080 0.77021 0.26254 1.00000
  H7 H 0.22920 0.22979 0.73746 1.00000
  H8 H 0.73746 0.22920 0.22979 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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