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Mn3AlH3

Alexandria ALEX

Alex-ID: agm005961300 · Space group: P6_3/m (#176)

Basic Information

Formula
Mn3AlH3
Alex-ID
agm005961300
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
126.28
ų
Cell a
2.7283
Å
Cell b
7.3106
Å
Cell c
7.3107
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3AlH3
Mn
6.00 · 42.9%
Al
2.00 · 14.3%
H
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0803
eV/atom
Formation energy
-0.0920
eV/atom
Corrected total energy
-83.2346
eV
Raw total energy
-83.2346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
5.1137
Total magnetisation
15.2435
μB

Additional Information

Prototype ID

AB3C3_525_spg176

Decomposition

MnAl2H7 Mn4H3 Mn2Al

Computed at

2023-07-10 18:06:40.069896

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: agm005961300).

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 agm005961300
data_agm005961300
_cell_length_a     2.72835
_cell_length_b     7.31061
_cell_length_c     7.31065
_cell_angle_alpha  120.00355
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       126.27719
_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 0.25000 0.03786 0.36169 1.00000
  Mn2 Mn 0.25000 0.63838 0.67623 1.00000
  Mn3 Mn 0.25000 0.32379 0.96212 1.00000
  Mn4 Mn 0.75000 0.96214 0.63831 1.00000
  Mn5 Mn 0.75000 0.36162 0.32377 1.00000
  Mn6 Mn 0.75000 0.67621 0.03788 1.00000
  Al1 Al 0.25000 0.66664 0.33333 1.00000
  Al2 Al 0.75000 0.33336 0.66667 1.00000
  H1 H 0.25000 0.76389 0.95371 1.00000
  H2 H 0.25000 0.04632 0.81013 1.00000
  H3 H 0.25000 0.18976 0.23614 1.00000
  H4 H 0.75000 0.23611 0.04629 1.00000
  H5 H 0.75000 0.95368 0.18987 1.00000
  H6 H 0.75000 0.81024 0.76386 1.00000
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