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Al(FeH)3

Alexandria ALEX

Alex-ID: agm005961318 · Space group: P6_3/m (#176)

Basic Information

Formula
Al(FeH)3
Alex-ID
agm005961318
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
116.39
ų
Cell a
2.6882
Å
Cell b
7.0709
Å
Cell c
7.0710
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(FeH)3
Al
2.00 · 14.3%
Fe
6.00 · 42.9%
H
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
-0.0873
eV/atom
Corrected total energy
-78.9284
eV
Raw total energy
-78.9284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.6853
Total magnetisation
12.0670
μB

Additional Information

Prototype ID

AB3C3_525_spg176

Decomposition

Al3Fe9H2 AlFeH3 FeH

Computed at

2023-07-10 18:20:22.055092

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: agm005961318).

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 agm005961318
data_agm005961318
_cell_length_a     2.68819
_cell_length_b     7.07088
_cell_length_c     7.07101
_cell_angle_alpha  120.00323
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       116.39410
_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 0.25000 0.66665 0.33332 1.00000
  Al2 Al 0.75000 0.33335 0.66668 1.00000
  Fe1 Fe 0.25000 0.03073 0.35559 1.00000
  Fe2 Fe 0.25000 0.64442 0.67509 1.00000
  Fe3 Fe 0.25000 0.32485 0.96932 1.00000
  Fe4 Fe 0.75000 0.96927 0.64441 1.00000
  Fe5 Fe 0.75000 0.35558 0.32491 1.00000
  Fe6 Fe 0.75000 0.67515 0.03068 1.00000
  H1 H 0.25000 0.77221 0.95759 1.00000
  H2 H 0.25000 0.04236 0.81456 1.00000
  H3 H 0.25000 0.18538 0.22781 1.00000
  H4 H 0.75000 0.22779 0.04241 1.00000
  H5 H 0.75000 0.95764 0.18544 1.00000
  H6 H 0.75000 0.81462 0.77219 1.00000
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