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Mn2Al2H5

Alexandria ALEX

Alex-ID: agm007130488 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Mn2Al2H5
Alex-ID
agm007130488
Elements
3
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
132.55
ų
Cell a
5.4996
Å
Cell b
5.4996
Å
Cell c
8.7722
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Al2H5
Mn
4.00 · 22.2%
Al
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1556
eV/atom
Formation energy
-0.0452
eV/atom
Corrected total energy
-84.8719
eV
Raw total energy
-84.8719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
6.8064
Total magnetisation
4.4215
μB

Additional Information

Prototype ID

A2B2C5_139_spg36

Decomposition

MnAl2H7 Mn4H3 Mn2Al

Computed at

2024-01-27 15:25:48.144807

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: agm007130488).

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 agm007130488
data_agm007130488
_cell_length_a     5.49960
_cell_length_b     5.49960
_cell_length_c     8.77219
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.02638
_cell_volume       132.55419
_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 0.47351 0.52649 0.91417 1.00000
  Mn2 Mn 0.52649 0.47351 0.41417 1.00000
  Mn3 Mn 0.23597 0.76403 0.52509 1.00000
  Mn4 Mn 0.76403 0.23597 0.02509 1.00000
  Al1 Al 0.14658 0.85342 0.80911 1.00000
  Al2 Al 0.86369 0.13631 0.71248 1.00000
  Al3 Al 0.85342 0.14658 0.30911 1.00000
  Al4 Al 0.13631 0.86369 0.21248 1.00000
  H1 H 0.60688 0.39312 0.04118 1.00000
  H2 H 0.30230 0.69770 0.91987 1.00000
  H3 H 0.51613 0.48387 0.74008 1.00000
  H4 H 0.69828 0.30172 0.62606 1.00000
  H5 H 0.07064 0.92936 0.53594 1.00000
  H6 H 0.39312 0.60688 0.54118 1.00000
  H7 H 0.69770 0.30230 0.41987 1.00000
  H8 H 0.48387 0.51613 0.24008 1.00000
  H9 H 0.30172 0.69828 0.12606 1.00000
  H10 H 0.92936 0.07064 0.03594 1.00000
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