Navigation

HEAS Data Platform · Materials Science Database

Mn2AlH5

Alexandria ALEX

Alex-ID: agm006384802 · Space group: I4mm (#107)

Basic Information

Formula
Mn2AlH5
Alex-ID
agm006384802
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
60.46
ų
Cell a
4.9135
Å
Cell b
4.9135
Å
Cell c
4.9135
Å
α angle
133.96
°
β angle
133.96
°
γ angle
67.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2AlH5
Mn
2.00 · 25.0%
Al
1.00 · 12.5%
H
5.00 · 62.5%

Energy & Stability

Energy above hull
0.3774
eV/atom
Formation energy
0.2155
eV/atom
Corrected total energy
-36.5594
eV
Raw total energy
-36.5594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3279
Total magnetisation
4.1298
μB

Additional Information

Prototype ID

AB2C5_193_spg107

Decomposition

MnAl2H7 Mn4H3 MnH2

Computed at

2024-01-29 00:49:56.977357

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: agm006384802).

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 agm006384802
data_agm006384802
_cell_length_a     4.91350
_cell_length_b     4.91350
_cell_length_c     4.91350
_cell_angle_alpha  133.95589
_cell_angle_beta   133.95589
_cell_angle_gamma  67.15691
_cell_volume       60.46284
_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
  Mn1 Mn 0.81612 0.31612 0.50000 1.00000
  Mn2 Mn 0.31612 0.81612 0.50000 1.00000
  Al1 Al 0.05663 0.05663 0.00000 1.00000
  H1 H 0.66132 0.21975 0.00000 1.00000
  H2 H 0.21975 0.21975 0.55843 1.00000
  H3 H 0.66132 0.66132 0.44157 1.00000
  H4 H 0.21975 0.66132 0.00000 1.00000
  H5 H 0.26787 0.26787 0.00000 1.00000
Get direct link