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MgAl2H3

Alexandria ALEX

Alex-ID: agm007373765 · Space group: C2/c (#15)

Basic Information

Formula
MgAl2H3
Alex-ID
agm007373765
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
161.07
ų
Cell a
4.7918
Å
Cell b
4.7918
Å
Cell c
7.0518
Å
α angle
85.83
°
β angle
85.83
°
γ angle
89.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl2H3
Mg
2.00 · 16.7%
Al
4.00 · 33.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2612
eV/atom
Formation energy
0.0956
eV/atom
Corrected total energy
-36.4626
eV
Raw total energy
-36.4626
eV

Electronic Structure

Indirect band gap
0.0112
eV
Direct band gap
0.0112
eV
DOS at Fermi level
0.7576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1723_spg63

Decomposition

AlH3 Al MgH2

Computed at

2024-02-10 12:49:22

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: agm007373765).

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 agm007373765
data_agm007373765
_cell_length_a     4.79184
_cell_length_b     4.79184
_cell_length_c     7.05181
_cell_angle_alpha  85.83087
_cell_angle_beta   85.83087
_cell_angle_gamma  89.67916
_cell_volume       161.06624
_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 0.28971 0.71029 0.75000 1.00000
  Mg2 Mg 0.71029 0.28971 0.25000 1.00000
  Al1 Al 0.23744 0.04376 0.08142 1.00000
  Al2 Al 0.04376 0.23744 0.58142 1.00000
  Al3 Al 0.76256 0.95624 0.91858 1.00000
  Al4 Al 0.95624 0.76256 0.41858 1.00000
  H1 H 0.23525 0.76475 0.25000 1.00000
  H2 H 0.31180 0.26452 0.26119 1.00000
  H3 H 0.26452 0.31180 0.76119 1.00000
  H4 H 0.73548 0.68820 0.23881 1.00000
  H5 H 0.68820 0.73548 0.73881 1.00000
  H6 H 0.76475 0.23525 0.75000 1.00000
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