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AlFeH4

Alexandria ALEX

Alex-ID: agm006649641 · Space group: C2/c (#15)

Basic Information

Formula
AlFeH4
Alex-ID
agm006649641
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
81.31
ų
Cell a
4.7196
Å
Cell b
4.7196
Å
Cell c
5.1206
Å
α angle
76.72
°
β angle
76.72
°
γ angle
124.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlFeH4
Al
2.00 · 16.7%
Fe
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0846
eV/atom
Formation energy
-0.0655
eV/atom
Corrected total energy
-51.1204
eV
Raw total energy
-51.1204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2243
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_707_spg2

Decomposition

H2 AlFeH3

Computed at

2024-08-07 20:01:23.483110

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: agm006649641).

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 agm006649641
data_agm006649641
_cell_length_a     4.71962
_cell_length_b     4.71962
_cell_length_c     5.12055
_cell_angle_alpha  76.72324
_cell_angle_beta   76.72324
_cell_angle_gamma  124.82023
_cell_volume       81.31395
_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 0.37674 0.62326 0.75000 1.00000
  Al2 Al 0.62326 0.37674 0.25000 1.00000
  Fe1 Fe 0.94748 0.05252 0.25000 1.00000
  Fe2 Fe 0.05252 0.94748 0.75000 1.00000
  H1 H 0.46912 0.11196 0.67889 1.00000
  H2 H 0.15345 0.93952 0.04475 1.00000
  H3 H 0.88804 0.53088 0.82111 1.00000
  H4 H 0.06048 0.84655 0.45525 1.00000
  H5 H 0.93952 0.15345 0.54475 1.00000
  H6 H 0.11196 0.46912 0.17889 1.00000
  H7 H 0.84655 0.06048 0.95525 1.00000
  H8 H 0.53088 0.88804 0.32111 1.00000
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