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Al6Fe8H

Alexandria ALEX

Alex-ID: agm072302704 · Space group: P1 (#1)

Basic Information

Formula
Al6Fe8H
Alex-ID
agm072302704
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
166.26
ų
Cell a
4.9657
Å
Cell b
6.4075
Å
Cell c
6.3902
Å
α angle
113.17
°
β angle
104.04
°
γ angle
105.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al6Fe8H
Al
6.00 · 40.0%
Fe
8.00 · 53.3%
H
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.2482
eV/atom
Corrected total energy
-97.1380
eV
Raw total energy
-97.1380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
13.0133
Total magnetisation
5.5568
μB

Additional Information

Prototype ID

AB6C8_945_spg1

Decomposition

Al3Fe9H2 AlFeH3 AlFe

Computed at

2024-10-06 11:18:41.691156

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: agm072302704).

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 agm072302704
data_agm072302704
_cell_length_a     4.96567
_cell_length_b     6.40752
_cell_length_c     6.39025
_cell_angle_alpha  113.17227
_cell_angle_beta   104.03876
_cell_angle_gamma  105.10276
_cell_volume       166.26357
_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 0.19030 0.58594 0.87242 1.00000
  Al2 Al 0.32882 0.15559 0.72595 1.00000
  Al3 Al 0.62204 0.30289 0.44724 1.00000
  Al4 Al 0.91090 0.44938 0.16096 1.00000
  Al5 Al 0.76427 0.87102 0.30170 1.00000
  Al6 Al 0.45087 0.71771 0.56689 1.00000
  Fe1 Fe 0.07777 0.03758 0.03733 1.00000
  Fe2 Fe 0.56034 0.01840 0.01397 1.00000
  Fe3 Fe 0.97640 0.73308 0.58929 1.00000
  Fe4 Fe 0.40419 0.43682 0.15342 1.00000
  Fe5 Fe 0.26353 0.87772 0.29546 1.00000
  Fe6 Fe 0.11564 0.29520 0.43968 1.00000
  Fe7 Fe 0.69000 0.58796 0.87626 1.00000
  Fe8 Fe 0.83159 0.15299 0.73690 1.00000
  H1 H 0.81335 0.77773 0.78253 1.00000
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