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MgMn(AlH3)2

Alexandria ALEX

Alex-ID: agm007706533 · Space group: C2/c (#15)

Basic Information

Formula
MgMn(AlH3)2
Alex-ID
agm007706533
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
187.25
ų
Cell a
6.7706
Å
Cell b
6.7706
Å
Cell c
4.9882
Å
α angle
112.26
°
β angle
112.26
°
γ angle
96.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMn(AlH3)2
Mg
2.00 · 10.0%
Mn
2.00 · 10.0%
Al
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0994
eV/atom
Formation energy
-0.1432
eV/atom
Corrected total energy
-78.2523
eV
Raw total energy
-78.2523
eV

Electronic Structure

Indirect band gap
0.0432
eV
Direct band gap
0.1082
eV
DOS at Fermi level
3.5879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_613_spg15

Decomposition

Mg3MnH7 MnAl2H7 Mn4Al11 AlH3

Computed at

2024-03-15 22:08:32.433426

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: agm007706533).

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 agm007706533
data_agm007706533
_cell_length_a     6.77064
_cell_length_b     6.77064
_cell_length_c     4.98816
_cell_angle_alpha  112.26020
_cell_angle_beta   112.26020
_cell_angle_gamma  96.16984
_cell_volume       187.25453
_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
  Mg1 Mg 0.40078 0.59922 0.75000 1.00000
  Mg2 Mg 0.59922 0.40078 0.25000 1.00000
  Mn1 Mn 0.69242 0.30758 0.75000 1.00000
  Mn2 Mn 0.30758 0.69242 0.25000 1.00000
  Al1 Al 0.07469 0.31199 0.04089 1.00000
  Al2 Al 0.68801 0.92531 0.45911 1.00000
  Al3 Al 0.92531 0.68801 0.95911 1.00000
  Al4 Al 0.31199 0.07469 0.54089 1.00000
  H1 H 0.22890 0.77941 0.98136 1.00000
  H2 H 0.22059 0.77110 0.51864 1.00000
  H3 H 0.77110 0.22059 0.01864 1.00000
  H4 H 0.77941 0.22890 0.48136 1.00000
  H5 H 0.19337 0.12172 0.82760 1.00000
  H6 H 0.87828 0.80663 0.67240 1.00000
  H7 H 0.80663 0.87828 0.17240 1.00000
  H8 H 0.12172 0.19337 0.32760 1.00000
  H9 H 0.47050 0.30476 0.48250 1.00000
  H10 H 0.69524 0.52950 0.01750 1.00000
  H11 H 0.52950 0.69524 0.51750 1.00000
  H12 H 0.30476 0.47050 0.98250 1.00000
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