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Al5FeH7

Alexandria ALEX

Alex-ID: agm007347374 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Al5FeH7
Alex-ID
agm007347374
Elements
3
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
257.61
ų
Cell a
2.7402
Å
Cell b
4.2896
Å
Cell c
21.9863
Å
α angle
87.20
°
β angle
93.63
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5FeH7
Al
10.00 · 38.5%
Fe
2.00 · 7.7%
H
14.00 · 53.8%

Energy & Stability

Energy above hull
0.1964
eV/atom
Formation energy
0.0152
eV/atom
Corrected total energy
-99.3419
eV
Raw total energy
-99.3419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1071
eV
DOS at Fermi level
3.6026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_306_spg8

Decomposition

Al2FeH6 Al13Fe4 AlH3

Computed at

2024-02-08 19:12:07

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: agm007347374).

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 agm007347374
data_agm007347374
_cell_length_a     2.74022
_cell_length_b     4.28955
_cell_length_c     21.98631
_cell_angle_alpha  87.20101
_cell_angle_beta   93.63081
_cell_angle_gamma  89.98183
_cell_volume       257.60595
_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 0.54145 0.78972 0.02655 1.00000
  Al2 Al 0.46865 0.70319 0.88181 1.00000
  Al3 Al 0.60095 0.49566 0.13802 1.00000
  Al4 Al 0.67048 0.59841 0.27541 1.00000
  Al5 Al 0.85946 0.17714 0.66581 1.00000
  Al6 Al 0.79385 0.42057 0.52620 1.00000
  Al7 Al 0.73403 0.08057 0.40289 1.00000
  Al8 Al 0.31796 0.89793 0.57318 1.00000
  Al9 Al 0.41023 0.38454 0.76783 1.00000
  Al10 Al 0.12355 0.97727 0.18241 1.00000
  Fe1 Fe 0.18642 0.08533 0.30652 1.00000
  Fe2 Fe 0.92109 0.85590 0.78963 1.00000
  H1 H 0.66690 0.04166 0.26820 1.00000
  H2 H 0.40290 0.94936 0.75380 1.00000
  H3 H 0.03452 0.54227 0.01255 1.00000
  H4 H 0.50117 0.91120 0.94622 1.00000
  H5 H 0.25675 0.94658 0.44870 1.00000
  H6 H 0.75287 0.42796 0.44059 1.00000
  H7 H 0.15621 0.32170 0.24747 1.00000
  H8 H 0.98394 0.47255 0.91087 1.00000
  H9 H 0.88709 0.73664 0.72234 1.00000
  H10 H 0.21172 0.32723 0.35858 1.00000
  H11 H 0.04812 0.04620 0.03990 1.00000
  H12 H 0.95430 0.00735 0.85495 1.00000
  H13 H 0.82836 0.50231 0.61035 1.00000
  H14 H 0.20925 0.78597 0.34923 1.00000
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