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HEAS Data Platform · Materials Science Database

MgAl3H7

Alexandria ALEX

Alex-ID: agm090397458 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
MgAl3H7
Alex-ID
agm090397458
Elements
3
Sites
22
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
181.02
ų
Cell a
5.6569
Å
Cell b
5.6569
Å
Cell c
5.6569
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl3H7
Mg
2.00 · 9.1%
Al
6.00 · 27.3%
H
14.00 · 63.6%

Energy & Stability

Energy above hull
0.4274
eV/atom
Formation energy
0.2793
eV/atom
Corrected total energy
-64.8745
eV
Raw total energy
-64.8745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_873_spg223

Decomposition

AlH3 Al MgH2

Computed at

2025-06-11 21:15:27

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: agm090397458).

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 agm090397458
data_agm090397458
_cell_length_a     5.65689
_cell_length_b     5.65689
_cell_length_c     5.65689
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.02299
_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
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.00000 0.75000 1.00000
  Al2 Al 0.50000 0.00000 0.25000 1.00000
  Al3 Al 0.75000 0.50000 0.00000 1.00000
  Al4 Al 0.25000 0.50000 0.00000 1.00000
  Al5 Al 0.00000 0.75000 0.50000 1.00000
  Al6 Al 0.00000 0.25000 0.50000 1.00000
  H1 H 0.75000 0.75000 0.75000 1.00000
  H2 H 0.25000 0.25000 0.25000 1.00000
  H3 H 0.75000 0.25000 0.25000 1.00000
  H4 H 0.25000 0.75000 0.75000 1.00000
  H5 H 0.25000 0.25000 0.75000 1.00000
  H6 H 0.75000 0.75000 0.25000 1.00000
  H7 H 0.25000 0.75000 0.25000 1.00000
  H8 H 0.75000 0.25000 0.75000 1.00000
  H9 H 0.50000 0.75000 0.00000 1.00000
  H10 H 0.50000 0.25000 0.00000 1.00000
  H11 H 0.75000 0.00000 0.50000 1.00000
  H12 H 0.25000 0.00000 0.50000 1.00000
  H13 H 0.00000 0.50000 0.75000 1.00000
  H14 H 0.00000 0.50000 0.25000 1.00000
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