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MgMn2AlH8

Alexandria ALEX

Alex-ID: agm007483678 · Space group: P-1 (#2)

Basic Information

Formula
MgMn2AlH8
Alex-ID
agm007483678
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
78.77
ų
Cell a
3.4132
Å
Cell b
4.5990
Å
Cell c
5.5188
Å
α angle
74.91
°
β angle
77.92
°
γ angle
72.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMn2AlH8
Mg
1.00 · 8.3%
Mn
2.00 · 16.7%
Al
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1864
eV/atom
Formation energy
-0.0224
eV/atom
Corrected total energy
-49.8661
eV
Raw total energy
-49.8661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0671
eV
DOS at Fermi level
3.0320
Total magnetisation
1.5170
μB

Additional Information

Prototype ID

ABC2D8_1286_spg12

Decomposition

Mn4H3 Mg3MnH7 MnAl2H7 MnH2

Computed at

2024-02-08 08:30:12

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: agm007483678).

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 agm007483678
data_agm007483678
_cell_length_a     3.41320
_cell_length_b     4.59903
_cell_length_c     5.51877
_cell_angle_alpha  74.91479
_cell_angle_beta   77.91861
_cell_angle_gamma  72.01769
_cell_volume       78.77087
_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 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.33262 0.01589 0.25958 1.00000
  Mn2 Mn 0.66738 0.98411 0.74042 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  H1 H 0.94211 0.62608 0.82107 1.00000
  H2 H 0.77983 0.00402 0.39655 1.00000
  H3 H 0.05789 0.37392 0.17893 1.00000
  H4 H 0.22017 0.99598 0.60345 1.00000
  H5 H 0.26436 0.95951 0.97485 1.00000
  H6 H 0.73564 0.04049 0.02515 1.00000
  H7 H 0.49831 0.63761 0.31244 1.00000
  H8 H 0.50169 0.36239 0.68756 1.00000
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