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Al6FeH2

Alexandria ALEX

Alex-ID: agm073029949 · Space group: Cmcm (#63)

Basic Information

Formula
Al6FeH2
Alex-ID
agm073029949
Elements
3
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
236.54
ų
Cell a
5.3121
Å
Cell b
5.3121
Å
Cell c
8.3826
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al6FeH2
Al
12.00 · 66.7%
Fe
2.00 · 11.1%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2669
eV/atom
Formation energy
0.0765
eV/atom
Corrected total energy
-73.4532
eV
Raw total energy
-73.4532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0828
eV
DOS at Fermi level
6.2854
Total magnetisation
0.0933
μB

Additional Information

Prototype ID

AB2C6_2904_spg15

Decomposition

Al13Fe4 Al AlH3

Computed at

2024-10-28 21:11:35

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: agm073029949).

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 agm073029949
data_agm073029949
_cell_length_a     5.31214
_cell_length_b     5.31214
_cell_length_c     8.38256
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.19680
_cell_volume       236.54452
_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 0.19577 0.19577 0.58830 1.00000
  Al2 Al 0.80423 0.80423 0.41170 1.00000
  Al3 Al 0.80423 0.80423 0.08830 1.00000
  Al4 Al 0.19577 0.19577 0.91170 1.00000
  Al5 Al 0.32668 0.67332 0.00000 1.00000
  Al6 Al 0.67332 0.32668 0.00000 1.00000
  Al7 Al 0.67332 0.32668 0.50000 1.00000
  Al8 Al 0.32668 0.67332 0.50000 1.00000
  Al9 Al 0.04912 0.40704 0.25000 1.00000
  Al10 Al 0.95088 0.59296 0.75000 1.00000
  Al11 Al 0.59296 0.95088 0.75000 1.00000
  Al12 Al 0.40704 0.04912 0.25000 1.00000
  Fe1 Fe 0.46462 0.46462 0.75000 1.00000
  Fe2 Fe 0.53538 0.53538 0.25000 1.00000
  H1 H 0.89285 0.10715 0.00000 1.00000
  H2 H 0.10715 0.89285 0.00000 1.00000
  H3 H 0.10715 0.89285 0.50000 1.00000
  H4 H 0.89285 0.10715 0.50000 1.00000
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