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MgAl2ZnH8

Alexandria ALEX

Alex-ID: agm007481607 · Space group: R-3m (#166)

Basic Information

Formula
MgAl2ZnH8
Alex-ID
agm007481607
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
145.77
ų
Cell a
5.1507
Å
Cell b
5.1507
Å
Cell c
6.9385
Å
α angle
69.22
°
β angle
69.22
°
γ angle
60.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl2ZnH8
Mg
1.00 · 8.3%
Al
2.00 · 16.7%
Zn
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1562
eV/atom
Formation energy
0.0071
eV/atom
Corrected total energy
-36.1968
eV
Raw total energy
-36.1968
eV

Electronic Structure

Indirect band gap
1.5748
eV
Direct band gap
2.0294
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

MgH2 AlH3 Zn

Computed at

2024-02-08 05:26:58

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: agm007481607).

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 agm007481607
data_agm007481607
_cell_length_a     5.15065
_cell_length_b     5.15065
_cell_length_c     6.93850
_cell_angle_alpha  69.21555
_cell_angle_beta   69.21555
_cell_angle_gamma  60.26788
_cell_volume       145.76633
_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 0.50000 1.00000
  Al1 Al 0.71130 0.71130 0.35498 1.00000
  Al2 Al 0.28870 0.28870 0.64502 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  H1 H 0.08897 0.08897 0.71924 1.00000
  H2 H 0.37314 0.37314 0.38545 1.00000
  H3 H 0.91103 0.91103 0.28076 1.00000
  H4 H 0.62686 0.62686 0.61455 1.00000
  H5 H 0.91403 0.38685 0.27812 1.00000
  H6 H 0.08597 0.61315 0.72188 1.00000
  H7 H 0.38685 0.91403 0.27812 1.00000
  H8 H 0.61315 0.08597 0.72188 1.00000
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