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Mn2AlH2

Alexandria ALEX

Alex-ID: agm007252604 · Space group: Cmcm (#63)

Basic Information

Formula
Mn2AlH2
Alex-ID
agm007252604
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
93.15
ų
Cell a
5.1327
Å
Cell b
5.1327
Å
Cell c
7.3129
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2AlH2
Mn
4.00 · 40.0%
Al
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1583
eV/atom
Formation energy
-0.0350
eV/atom
Corrected total energy
-57.4788
eV
Raw total energy
-57.4788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
5.9672
Total magnetisation
6.7611
μB

Additional Information

Prototype ID

AB2C2_34_spg14

Decomposition

MnAl2H7 Mn4H3 Mn2Al

Computed at

2024-06-24 12:11:18.691890

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: agm007252604).

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 agm007252604
data_agm007252604
_cell_length_a     5.13267
_cell_length_b     5.13267
_cell_length_c     7.31290
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.08604
_cell_volume       93.14696
_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 0.36627 0.63373 0.75000 1.00000
  Mn2 Mn 0.63373 0.36627 0.25000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Mn4 Mn 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.63389 0.36611 0.75000 1.00000
  Al2 Al 0.36611 0.63389 0.25000 1.00000
  H1 H 0.83637 0.16363 0.59086 1.00000
  H2 H 0.16363 0.83637 0.40914 1.00000
  H3 H 0.83637 0.16363 0.90914 1.00000
  H4 H 0.16363 0.83637 0.09086 1.00000
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