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Al3Fe2H

Alexandria ALEX

Alex-ID: agm072044293 · Space group: Cmmm (#65)

Basic Information

Formula
Al3Fe2H
Alex-ID
agm072044293
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
81.98
ų
Cell a
5.6045
Å
Cell b
5.6045
Å
Cell c
2.6296
Å
α angle
90.00
°
β angle
90.00
°
γ angle
96.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Fe2H
Al
3.00 · 50.0%
Fe
2.00 · 33.3%
H
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3260
eV/atom
Formation energy
0.0264
eV/atom
Corrected total energy
-31.2432
eV
Raw total energy
-31.2432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
3.6548
Total magnetisation
2.2479
μB

Additional Information

Prototype ID

AB2C3_864_spg25

Decomposition

Al2Fe AlFeH3 AlFe

Computed at

2025-04-13 19:05:33

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: agm072044293).

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 agm072044293
data_agm072044293
_cell_length_a     5.60448
_cell_length_b     5.60448
_cell_length_c     2.62956
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  96.98680
_cell_volume       81.98173
_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 0.50000 0.00000 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Al3 Al 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.22130 0.22130 0.00000 1.00000
  Fe2 Fe 0.77870 0.77870 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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