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Mn(AlH4)2

Alexandria ALEX

Alex-ID: agm007315080 · Space group: P-1 (#2)

Basic Information

Formula
Mn(AlH4)2
Alex-ID
agm007315080
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
95.13
ų
Cell a
4.6118
Å
Cell b
4.1067
Å
Cell c
5.9375
Å
α angle
81.41
°
β angle
120.15
°
γ angle
101.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(AlH4)2
Mn
1.00 · 9.1%
Al
2.00 · 18.2%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-0.1182
eV/atom
Corrected total energy
-43.8787
eV
Raw total energy
-43.8787
eV

Electronic Structure

Indirect band gap
0.4774
eV
Direct band gap
0.5370
eV
DOS at Fermi level
0.0032
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C8_329_spg12

Decomposition

MnAl2H7 H2

Computed at

2024-02-09 01:06:14

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: agm007315080).

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 agm007315080
data_agm007315080
_cell_length_a     4.61177
_cell_length_b     4.10674
_cell_length_c     5.93750
_cell_angle_alpha  81.40907
_cell_angle_beta   120.15266
_cell_angle_gamma  101.47509
_cell_volume       95.13031
_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 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.24516 0.00023 0.24259 1.00000
  Al2 Al 0.75484 0.99977 0.75741 1.00000
  H1 H 0.88825 0.41660 0.67607 1.00000
  H2 H 0.54689 0.58856 0.77746 1.00000
  H3 H 0.30661 0.15727 0.56342 1.00000
  H4 H 0.18602 0.96369 0.93349 1.00000
  H5 H 0.81398 0.03631 0.06651 1.00000
  H6 H 0.11175 0.58340 0.32393 1.00000
  H7 H 0.45311 0.41144 0.22254 1.00000
  H8 H 0.69339 0.84273 0.43658 1.00000
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