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MgAlH4

Alexandria ALEX

Alex-ID: agm090884331 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
MgAlH4
Alex-ID
agm090884331
Elements
3
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
225.12
ų
Cell a
5.0534
Å
Cell b
4.3571
Å
Cell c
10.4498
Å
α angle
78.38
°
β angle
92.26
°
γ angle
89.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAlH4
Mg
4.00 · 16.7%
Al
4.00 · 16.7%
H
16.00 · 66.7%

Energy & Stability

Energy above hull
0.1036
eV/atom
Formation energy
-0.0885
eV/atom
Corrected total energy
-75.3204
eV
Raw total energy
-75.3204
eV

Electronic Structure

Indirect band gap
1.2323
eV
Direct band gap
1.4895
eV
DOS at Fermi level
-0.0008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_4859_spg1

Decomposition

AlH3 Al MgH2

Computed at

2025-05-28 01:19:33

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: agm090884331).

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 agm090884331
data_agm090884331
_cell_length_a     5.05339
_cell_length_b     4.35712
_cell_length_c     10.44981
_cell_angle_alpha  78.37801
_cell_angle_beta   92.25864
_cell_angle_gamma  89.04642
_cell_volume       225.12296
_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 0.75525 0.95823 0.24774 1.00000
  Mg2 Mg 0.24352 0.10658 0.74386 1.00000
  Mg3 Mg 0.73475 0.61497 0.76132 1.00000
  Mg4 Mg 0.23164 0.38289 0.25244 1.00000
  Al1 Al 0.52925 0.68210 0.03861 1.00000
  Al2 Al 0.96033 0.02155 0.98254 1.00000
  Al3 Al 0.62260 0.36163 0.49523 1.00000
  Al4 Al 0.02391 0.73932 0.51332 1.00000
  H1 H 0.02761 0.13725 0.13105 1.00000
  H2 H 0.45685 0.77557 0.84240 1.00000
  H3 H 0.74929 0.33958 0.92254 1.00000
  H4 H 0.51500 0.30443 0.12629 1.00000
  H5 H 0.26193 0.93394 0.58606 1.00000
  H6 H 0.53481 0.15594 0.37256 1.00000
  H7 H 0.77786 0.98655 0.58377 1.00000
  H8 H 0.52997 0.36463 0.66014 1.00000
  H9 H 0.44065 0.75470 0.20879 1.00000
  H10 H 0.22889 0.21932 0.91368 1.00000
  H11 H 0.03227 0.47840 0.67653 1.00000
  H12 H 0.03408 0.02576 0.37315 1.00000
  H13 H 0.18763 0.68630 0.03186 1.00000
  H14 H 0.94223 0.90544 0.82524 1.00000
  H15 H 0.28002 0.51471 0.45594 1.00000
  H16 H 0.89969 0.55023 0.25496 1.00000
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