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Mg(AlH2)2

Alexandria ALEX

Alex-ID: agm007291346 · Space group: I-42d (#122)

Basic Information

Formula
Mg(AlH2)2
Alex-ID
agm007291346
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
153.64
ų
Cell a
5.9677
Å
Cell b
5.9677
Å
Cell c
5.9677
Å
α angle
102.04
°
β angle
102.04
°
γ angle
125.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(AlH2)2
Mg
2.00 · 14.3%
Al
4.00 · 28.6%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3601
eV/atom
Formation energy
0.1954
eV/atom
Corrected total energy
-41.3533
eV
Raw total energy
-41.3533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0502
eV
DOS at Fermi level
1.5232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_528_spg9

Decomposition

AlH3 Al MgH2

Computed at

2024-02-09 11:10:48

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: agm007291346).

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 agm007291346
data_agm007291346
_cell_length_a     5.96770
_cell_length_b     5.96770
_cell_length_c     5.96770
_cell_angle_alpha  102.03885
_cell_angle_beta   102.03885
_cell_angle_gamma  125.65126
_cell_volume       153.63556
_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 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
  Al1 Al 0.62500 0.55851 0.43351 1.00000
  Al2 Al 0.44149 0.87500 0.06649 1.00000
  Al3 Al 0.12500 0.19149 0.56649 1.00000
  Al4 Al 0.80851 0.37500 0.93351 1.00000
  H1 H 0.26273 0.58285 0.73969 1.00000
  H2 H 0.98727 0.22696 0.82012 1.00000
  H3 H 0.41715 0.15684 0.67988 1.00000
  H4 H 0.84316 0.52304 0.26031 1.00000
  H5 H 0.47696 0.73727 0.32012 1.00000
  H6 H 0.77304 0.59316 0.76031 1.00000
  H7 H 0.40684 0.16715 0.17988 1.00000
  H8 H 0.83285 0.01273 0.23969 1.00000
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