Navigation

HEAS Data Platform · Materials Science Database

Al3FeH8

Alexandria ALEX

Alex-ID: agm007483765 · Space group: P1 (#1)

Basic Information

Formula
Al3FeH8
Alex-ID
agm007483765
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
97.81
ų
Cell a
4.1622
Å
Cell b
4.2179
Å
Cell c
6.7702
Å
α angle
102.95
°
β angle
97.22
°
γ angle
118.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3FeH8
Al
3.00 · 25.0%
Fe
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-0.0743
eV/atom
Corrected total energy
-46.5088
eV
Raw total energy
-46.5088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_877_spg1

Decomposition

Al2FeH6 Al13Fe4 AlH3

Computed at

2024-08-14 07:21:26.943045

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: agm007483765).

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 agm007483765
data_agm007483765
_cell_length_a     4.16224
_cell_length_b     4.21790
_cell_length_c     6.77016
_cell_angle_alpha  102.95303
_cell_angle_beta   97.22081
_cell_angle_gamma  118.64401
_cell_volume       97.80630
_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 0.25174 0.34778 0.45267 1.00000
  Al2 Al 0.42870 0.68563 0.14700 1.00000
  Al3 Al 0.59767 0.23234 0.89573 1.00000
  Fe1 Fe 0.05378 0.96564 0.06884 1.00000
  H1 H 0.40080 0.19283 0.63555 1.00000
  H2 H 0.97492 0.76533 0.23868 1.00000
  H3 H 0.55474 0.78210 0.42078 1.00000
  H4 H 0.93957 0.44965 0.51696 1.00000
  H5 H 0.46552 0.19682 0.21443 1.00000
  H6 H 0.80257 0.94688 0.84520 1.00000
  H7 H 0.94035 0.24966 0.17713 1.00000
  H8 H 0.08965 0.68532 0.88703 1.00000
Get direct link