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Mg2AlH6Os

Alexandria ALEX

Alex-ID: agm007700541 · Space group: P-1 (#2)

Basic Information

Formula
Mg2AlH6Os
Alex-ID
agm007700541
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
105.51
ų
Cell a
4.6206
Å
Cell b
4.6065
Å
Cell c
6.2622
Å
α angle
87.17
°
β angle
68.50
°
γ angle
59.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2AlH6Os
Mg
2.00 · 20.0%
Al
1.00 · 10.0%
H
6.00 · 60.0%
Os
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2829
eV/atom
Formation energy
-0.1026
eV/atom
Corrected total energy
-38.6291
eV
Raw total energy
-38.6291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_412_spg12

Decomposition

Mg2H6Os Al15Os4 AlH3 MgH2

Computed at

2024-02-09 08:21:13

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: agm007700541).

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 agm007700541
data_agm007700541
_cell_length_a     4.62057
_cell_length_b     4.60649
_cell_length_c     6.26222
_cell_angle_alpha  87.16536
_cell_angle_beta   68.49558
_cell_angle_gamma  59.67641
_cell_volume       105.50699
_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 0.77135 0.63223 0.82726 1.00000
  Mg2 Mg 0.22865 0.36777 0.17274 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  H1 H 0.28132 0.58173 0.87831 1.00000
  H2 H 0.30390 0.08946 0.80065 1.00000
  H3 H 0.71868 0.41827 0.12169 1.00000
  H4 H 0.82779 0.07576 0.78842 1.00000
  H5 H 0.69610 0.91054 0.19935 1.00000
  H6 H 0.17221 0.92424 0.21158 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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