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Mn3AlH6

Alexandria ALEX

Alex-ID: agm007332000 · Space group: P2_1/m (#11)

Basic Information

Formula
Mn3AlH6
Alex-ID
agm007332000
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
132.98
ų
Cell a
2.9472
Å
Cell b
6.9522
Å
Cell c
6.6237
Å
α angle
78.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3AlH6
Mn
6.00 · 30.0%
Al
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-0.0730
eV/atom
Corrected total energy
-102.8445
eV
Raw total energy
-102.8445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
8.3225
Total magnetisation
12.6891
μB

Additional Information

Prototype ID

AB3C6_56_spg11

Decomposition

MnAl2H7 Mn4H3 MnH2

Computed at

2024-02-08 22:21:23

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: agm007332000).

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 agm007332000
data_agm007332000
_cell_length_a     2.94725
_cell_length_b     6.95220
_cell_length_c     6.62367
_cell_angle_alpha  78.48186
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       132.98481
_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 0.75000 0.03424 0.32487 1.00000
  Mn2 Mn 0.25000 0.96576 0.67513 1.00000
  Mn3 Mn 0.75000 0.80160 0.01552 1.00000
  Mn4 Mn 0.25000 0.19840 0.98448 1.00000
  Mn5 Mn 0.75000 0.34617 0.60565 1.00000
  Mn6 Mn 0.25000 0.65383 0.39435 1.00000
  Al1 Al 0.75000 0.42382 0.18052 1.00000
  Al2 Al 0.25000 0.57618 0.81948 1.00000
  H1 H 0.75000 0.05038 0.06212 1.00000
  H2 H 0.25000 0.94962 0.93788 1.00000
  H3 H 0.75000 0.59973 0.55986 1.00000
  H4 H 0.25000 0.40027 0.44014 1.00000
  H5 H 0.75000 0.10002 0.56160 1.00000
  H6 H 0.25000 0.89998 0.43840 1.00000
  H7 H 0.75000 0.82380 0.75322 1.00000
  H8 H 0.25000 0.17620 0.24678 1.00000
  H9 H 0.75000 0.31989 0.87961 1.00000
  H10 H 0.25000 0.68011 0.12039 1.00000
  H11 H 0.75000 0.78791 0.28523 1.00000
  H12 H 0.25000 0.21209 0.71477 1.00000
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