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Mg2AlH5

Alexandria ALEX

Alex-ID: agm006409602 · Space group: Cmcm (#63)

Basic Information

Formula
Mg2AlH5
Alex-ID
agm006409602
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
187.99
ų
Cell a
6.5600
Å
Cell b
6.5600
Å
Cell c
8.5968
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2AlH5
Mg
4.00 · 25.0%
Al
2.00 · 12.5%
H
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2381
eV/atom
Formation energy
0.0096
eV/atom
Corrected total energy
-46.1126
eV
Raw total energy
-46.1126
eV

Electronic Structure

Indirect band gap
0.4236
eV
Direct band gap
0.9037
eV
DOS at Fermi level
0.5777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_412_spg63

Decomposition

AlH3 Al MgH2

Computed at

2024-02-28 00:36:26.930344

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: agm006409602).

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 agm006409602
data_agm006409602
_cell_length_a     6.56003
_cell_length_b     6.56003
_cell_length_c     8.59683
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.45954
_cell_volume       187.99153
_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 0.63707 0.36293 0.41168 1.00000
  Mg2 Mg 0.63707 0.36293 0.08832 1.00000
  Mg3 Mg 0.36293 0.63707 0.58832 1.00000
  Mg4 Mg 0.36293 0.63707 0.91168 1.00000
  Al1 Al 0.64908 0.35092 0.75000 1.00000
  Al2 Al 0.35092 0.64908 0.25000 1.00000
  H1 H 0.55691 0.44309 0.89557 1.00000
  H2 H 0.55691 0.44309 0.60443 1.00000
  H3 H 0.24974 0.75026 0.39832 1.00000
  H4 H 0.24974 0.75026 0.10168 1.00000
  H5 H 0.83908 0.16092 0.25000 1.00000
  H6 H 0.16092 0.83908 0.75000 1.00000
  H7 H 0.75026 0.24974 0.60168 1.00000
  H8 H 0.75026 0.24974 0.89832 1.00000
  H9 H 0.44309 0.55691 0.10443 1.00000
  H10 H 0.44309 0.55691 0.39557 1.00000
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