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AlGaFeH6

Alexandria ALEX

Alex-ID: agm007051640 · Space group: P1 (#1)

Basic Information

Formula
AlGaFeH6
Alex-ID
agm007051640
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
72.58
ų
Cell a
4.1232
Å
Cell b
4.2887
Å
Cell c
5.1833
Å
α angle
112.76
°
β angle
68.18
°
γ angle
117.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlGaFeH6
Al
1.00 · 11.1%
Ga
1.00 · 11.1%
Fe
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-0.0778
eV/atom
Corrected total energy
-35.3765
eV
Raw total energy
-35.3765
eV

Electronic Structure

Indirect band gap
1.0783
eV
Direct band gap
1.6571
eV
DOS at Fermi level
-0.0026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_671_spg1

Decomposition

AlH9 AlFeH3 Ga3Fe H2

Computed at

2024-01-27 22:34:30.123655

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: agm007051640).

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 agm007051640
data_agm007051640
_cell_length_a     4.12325
_cell_length_b     4.28871
_cell_length_c     5.18328
_cell_angle_alpha  112.76433
_cell_angle_beta   68.18462
_cell_angle_gamma  117.97023
_cell_volume       72.58292
_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 0.61905 0.29101 0.39660 1.00000
  Ga1 Ga 0.74951 0.01894 0.85123 1.00000
  Fe1 Fe 0.23780 0.68473 0.54196 1.00000
  H1 H 0.27726 0.07779 0.73988 1.00000
  H2 H 0.22190 0.31261 0.31774 1.00000
  H3 H 0.09061 0.70728 0.31771 1.00000
  H4 H 0.63215 0.82482 0.34152 1.00000
  H5 H 0.84217 0.49560 0.73223 1.00000
  H6 H 0.32940 0.58703 0.76121 1.00000
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