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Mn3AlH

Alexandria ALEX

Alex-ID: agm003069167 · Space group: C2/m (#12)

Basic Information

Formula
Mn3AlH
Alex-ID
agm003069167
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
96.83
ų
Cell a
4.5719
Å
Cell b
4.9354
Å
Cell c
4.9352
Å
α angle
60.48
°
β angle
91.97
°
γ angle
91.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3AlH
H
2.00 · 20.0%
Mn
6.00 · 60.0%
Al
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1242
eV/atom
Formation energy
-0.0699
eV/atom
Corrected total energy
-69.6873
eV
Raw total energy
-69.6873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0348
eV
DOS at Fermi level
9.3699
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC3_2325_spg12

Decomposition

MnAl2H7 Mn4H3 Mn2Al

Computed at

2016-03-09 22:07:29

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: agm003069167).

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 agm003069167
data_agm003069167
_cell_length_a     4.57190
_cell_length_b     4.93539
_cell_length_c     4.93522
_cell_angle_alpha  60.48477
_cell_angle_beta   91.97454
_cell_angle_gamma  91.97774
_cell_volume       96.82998
_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
  H1 H 0.05751 0.70296 0.80666 1.00000
  H2 H 0.98301 0.24305 0.34675 1.00000
  Mn1 Mn 0.86772 0.32989 0.94992 1.00000
  Mn2 Mn 0.17284 0.09971 0.71981 1.00000
  Mn3 Mn 0.68667 0.37165 0.47538 1.00000
  Mn4 Mn 0.35387 0.57439 0.67803 1.00000
  Mn5 Mn 0.86773 0.84629 0.43354 1.00000
  Mn6 Mn 0.17283 0.61610 0.20343 1.00000
  Al1 Al 0.66326 0.83220 0.93593 1.00000
  Al2 Al 0.37730 0.11380 0.21746 1.00000
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