Navigation

HEAS Data Platform · Materials Science Database

MgAl2MoH8

Alexandria ALEX

Alex-ID: agm007482007 · Space group: P-1 (#2)

Basic Information

Formula
MgAl2MoH8
Alex-ID
agm007482007
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
115.51
ų
Cell a
4.4355
Å
Cell b
5.5830
Å
Cell c
5.4867
Å
α angle
58.35
°
β angle
88.32
°
γ angle
87.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl2MoH8
Mg
1.00 · 8.3%
Al
2.00 · 16.7%
Mo
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-0.1587
eV/atom
Corrected total energy
-47.7395
eV
Raw total energy
-47.7395
eV

Electronic Structure

Indirect band gap
1.1655
eV
Direct band gap
1.6025
eV
DOS at Fermi level
-0.0030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_295_spg2

Decomposition

Al8Mo3 AlH3 Mg2MoH8 AlH9

Computed at

2024-02-08 06:52:53

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: agm007482007).

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 agm007482007
data_agm007482007
_cell_length_a     4.43545
_cell_length_b     5.58303
_cell_length_c     5.48670
_cell_angle_alpha  58.35185
_cell_angle_beta   88.32159
_cell_angle_gamma  87.05701
_cell_volume       115.51001
_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
  Al1 Al 0.51467 0.45362 0.27001 1.00000
  Al2 Al 0.48533 0.54638 0.72999 1.00000
  Mo1 Mo 0.00000 0.50000 0.50000 1.00000
  H1 H 0.77018 0.19674 0.61963 1.00000
  H2 H 0.56157 0.26500 0.10009 1.00000
  H3 H 0.22982 0.80326 0.38037 1.00000
  H4 H 0.43843 0.73500 0.89991 1.00000
  H5 H 0.78278 0.77490 0.51987 1.00000
  H6 H 0.21722 0.22510 0.48013 1.00000
  H7 H 0.90377 0.59045 0.14188 1.00000
  H8 H 0.09623 0.40955 0.85812 1.00000
Get direct link