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MgAl2FeH8

Alexandria ALEX

Alex-ID: agm007481241 · Space group: C2/m (#12)

Basic Information

Formula
MgAl2FeH8
Alex-ID
agm007481241
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
96.37
ų
Cell a
6.8083
Å
Cell b
6.8083
Å
Cell c
6.0954
Å
α angle
59.51
°
β angle
59.51
°
γ angle
23.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl2FeH8
Mg
1.00 · 8.3%
Al
2.00 · 16.7%
Fe
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3735
eV/atom
Formation energy
0.1332
eV/atom
Corrected total energy
-41.8678
eV
Raw total energy
-41.8678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2958
eV
DOS at Fermi level
1.7146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1285_spg12

Decomposition

Al2FeH6 AlH3 Al13Fe4 Mg2FeH6

Computed at

2024-02-08 08:10:03

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: agm007481241).

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 agm007481241
data_agm007481241
_cell_length_a     6.80827
_cell_length_b     6.80827
_cell_length_c     6.09537
_cell_angle_alpha  59.51144
_cell_angle_beta   59.51144
_cell_angle_gamma  23.50485
_cell_volume       96.37097
_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 0.00000 0.00000 1.00000
  Al1 Al 0.18398 0.18398 0.22567 1.00000
  Al2 Al 0.81602 0.81602 0.77433 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  H1 H 0.06077 0.06077 0.54911 1.00000
  H2 H 0.52738 0.52738 0.19836 1.00000
  H3 H 0.93923 0.93923 0.45089 1.00000
  H4 H 0.47262 0.47262 0.80164 1.00000
  H5 H 0.63602 0.98717 0.26723 1.00000
  H6 H 0.36398 0.01283 0.73277 1.00000
  H7 H 0.98717 0.63602 0.26723 1.00000
  H8 H 0.01283 0.36398 0.73277 1.00000
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