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Mn5AlH4

Alexandria ALEX

Alex-ID: agm006513037 · Space group: C2/m (#12)

Basic Information

Formula
Mn5AlH4
Alex-ID
agm006513037
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
77.47
ų
Cell a
5.8174
Å
Cell b
5.8174
Å
Cell c
5.2829
Å
α angle
78.68
°
β angle
78.68
°
γ angle
26.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5AlH4
Mn
5.00 · 50.0%
Al
1.00 · 10.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1645
eV/atom
Formation energy
0.0078
eV/atom
Corrected total energy
-62.4740
eV
Raw total energy
-62.4740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
7.6672
Total magnetisation
2.3057
μB

Additional Information

Prototype ID

AB4C5_671_spg12

Decomposition

MnAl2H7 Mn4H3 Mn2Al

Computed at

2024-01-29 00:02:52.961417

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: agm006513037).

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 agm006513037
data_agm006513037
_cell_length_a     5.81740
_cell_length_b     5.81740
_cell_length_c     5.28293
_cell_angle_alpha  78.67699
_cell_angle_beta   78.67699
_cell_angle_gamma  26.25607
_cell_volume       77.46792
_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 0.81574 0.81574 0.35859 1.00000
  Mn2 Mn 0.82882 0.82882 0.83030 1.00000
  Mn3 Mn 0.17118 0.17118 0.16970 1.00000
  Mn4 Mn 0.50000 0.50000 0.50000 1.00000
  Mn5 Mn 0.18426 0.18426 0.64141 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  H1 H 0.32334 0.32334 0.07324 1.00000
  H2 H 0.97189 0.97189 0.31494 1.00000
  H3 H 0.67666 0.67666 0.92676 1.00000
  H4 H 0.02811 0.02811 0.68506 1.00000
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