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Al2FeH4

Alexandria ALEX

Alex-ID: agm006559727 · Space group: Fd-3m (#227)

Basic Information

Formula
Al2FeH4
Alex-ID
agm006559727
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
117.34
ų
Cell a
5.4952
Å
Cell b
5.4952
Å
Cell c
5.4952
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2FeH4
Al
4.00 · 28.6%
Fe
2.00 · 14.3%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.5682
eV/atom
Formation energy
0.3752
eV/atom
Corrected total energy
-52.5732
eV
Raw total energy
-52.5732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0455
eV
DOS at Fermi level
5.7373
Total magnetisation
2.7117
μB

Additional Information

Prototype ID

AB2C4_50_spg141

Decomposition

Al2FeH6 Al2Fe

Computed at

2024-10-21 19:38:47.105095

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: agm006559727).

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 agm006559727
data_agm006559727
_cell_length_a     5.49518
_cell_length_b     5.49518
_cell_length_c     5.49518
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       117.33590
_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
  Al1 Al 0.62500 0.12500 0.12500 1.00000
  Al2 Al 0.12500 0.62500 0.12500 1.00000
  Al3 Al 0.12500 0.12500 0.62500 1.00000
  Al4 Al 0.12500 0.12500 0.12500 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.75000 0.75000 0.75000 1.00000
  H1 H 0.39406 0.86865 0.86865 1.00000
  H2 H 0.85594 0.38135 0.38135 1.00000
  H3 H 0.86865 0.39406 0.86865 1.00000
  H4 H 0.86865 0.86865 0.39406 1.00000
  H5 H 0.86865 0.86865 0.86865 1.00000
  H6 H 0.38135 0.85594 0.38135 1.00000
  H7 H 0.38135 0.38135 0.85594 1.00000
  H8 H 0.38135 0.38135 0.38135 1.00000
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