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Al2Fe2H5

Alexandria ALEX

Alex-ID: agm007324136 · Space group: Imma (#74)

Basic Information

Formula
Al2Fe2H5
Alex-ID
agm007324136
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
127.50
ų
Cell a
6.5979
Å
Cell b
6.5979
Å
Cell c
6.5979
Å
α angle
143.44
°
β angle
131.08
°
γ angle
62.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Fe2H5
Al
4.00 · 22.2%
Fe
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1666
eV/atom
Formation energy
-0.0242
eV/atom
Corrected total energy
-81.6653
eV
Raw total energy
-81.6653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9370
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C5_538_spg46

Decomposition

AlFeH3 AlFe

Computed at

2025-05-26 23:43:33

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: agm007324136).

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 agm007324136
data_agm007324136
_cell_length_a     6.59792
_cell_length_b     6.59792
_cell_length_c     6.59792
_cell_angle_alpha  143.44294
_cell_angle_beta   131.07525
_cell_angle_gamma  62.59265
_cell_volume       127.50189
_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 0.44980 0.37120 0.07860 1.00000
  Al2 Al 0.55020 0.62880 0.92140 1.00000
  Al3 Al 0.79260 0.87120 0.92140 1.00000
  Al4 Al 0.20740 0.12880 0.07860 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Fe3 Fe 0.28163 0.75000 0.53163 1.00000
  Fe4 Fe 0.71837 0.25000 0.46837 1.00000
  H1 H 0.75613 0.25613 0.00000 1.00000
  H2 H 0.24387 0.24387 0.50000 1.00000
  H3 H 0.75613 0.75613 0.50000 1.00000
  H4 H 0.24387 0.74387 0.00000 1.00000
  H5 H 0.24319 0.86878 0.37441 1.00000
  H6 H 0.75681 0.13122 0.62559 1.00000
  H7 H 0.99437 0.36878 0.62559 1.00000
  H8 H 0.00563 0.63122 0.37441 1.00000
  H9 H 0.00000 0.50000 0.00000 1.00000
  H10 H 0.00000 0.00000 0.50000 1.00000
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