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GaFeH6

Alexandria ALEX

Alex-ID: agm079346064 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
GaFeH6
Alex-ID
agm079346064
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
67.51
ų
Cell a
3.4984
Å
Cell b
4.3596
Å
Cell c
5.4905
Å
α angle
115.77
°
β angle
90.04
°
γ angle
113.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaFeH6
Ga
1.00 · 12.5%
Fe
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-0.0025
eV/atom
Corrected total energy
-30.9505
eV
Raw total energy
-30.9505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_235_spg2

Decomposition

FeH Ga3Fe H2

Computed at

2025-06-26 16:19:15

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: agm079346064).

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 agm079346064
data_agm079346064
_cell_length_a     3.49839
_cell_length_b     4.35965
_cell_length_c     5.49054
_cell_angle_alpha  115.76732
_cell_angle_beta   90.03542
_cell_angle_gamma  113.65264
_cell_volume       67.50579
_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
  Ga1 Ga 0.60562 0.02371 0.77857 1.00000
  Fe1 Fe 0.28608 0.38482 0.70986 1.00000
  H1 H 0.21659 0.24484 0.93716 1.00000
  H2 H 0.48464 0.78095 0.99282 1.00000
  H3 H 0.24981 0.03401 0.43970 1.00000
  H4 H 0.97086 0.03181 0.44053 1.00000
  H5 H 0.82537 0.46303 0.70787 1.00000
  H6 H 0.36103 0.53682 0.49350 1.00000
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