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Al2FeH5

Alexandria ALEX

Alex-ID: agm006019998 · Space group: I4mm (#107)

Basic Information

Formula
Al2FeH5
Alex-ID
agm006019998
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
54.62
ų
Cell a
4.1715
Å
Cell b
4.1713
Å
Cell c
4.3072
Å
α angle
61.04
°
β angle
61.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2FeH5
Al
2.00 · 25.0%
Fe
1.00 · 12.5%
H
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
-0.0808
eV/atom
Corrected total energy
-32.7986
eV
Raw total energy
-32.7986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8957
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C5_193_spg107

Decomposition

Al2FeH6 Al2Fe

Computed at

2023-07-11 11:17:04.249718

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: agm006019998).

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 agm006019998
data_agm006019998
_cell_length_a     4.17146
_cell_length_b     4.17134
_cell_length_c     4.30720
_cell_angle_alpha  61.03989
_cell_angle_beta   61.03442
_cell_angle_gamma  90.00004
_cell_volume       54.61526
_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 0.25011 0.75005 0.49990 1.00000
  Al2 Al 0.75005 0.25001 0.49991 1.00000
  Fe1 Fe 0.00132 0.00135 0.99732 1.00000
  H1 H 0.72350 0.72353 0.01444 1.00000
  H2 H 0.72361 0.26218 0.01420 1.00000
  H3 H 0.26184 0.72337 0.01480 1.00000
  H4 H 0.26197 0.26198 0.01456 1.00000
  H5 H 0.25060 0.25054 0.49887 1.00000
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