Navigation

HEAS Data Platform · Materials Science Database

GaFeH6

Alexandria ALEX

Alex-ID: agm076145705 · Space group: P1 (#1)

Basic Information

Formula
GaFeH6
Alex-ID
agm076145705
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
68.24
ų
Cell a
3.4774
Å
Cell b
5.9739
Å
Cell c
5.1895
Å
α angle
134.32
°
β angle
109.46
°
γ angle
90.02
°

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
0.0488
eV/atom
Formation energy
-0.0026
eV/atom
Corrected total energy
-30.9511
eV
Raw total energy
-30.9511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_241_spg2

Decomposition

FeH Ga3Fe H2

Computed at

2025-05-28 02:15:47

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: agm076145705).

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 agm076145705
data_agm076145705
_cell_length_a     3.47735
_cell_length_b     5.97386
_cell_length_c     5.18950
_cell_angle_alpha  134.31793
_cell_angle_beta   109.46272
_cell_angle_gamma  90.02071
_cell_volume       68.24144
_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 0.39552 0.68768 0.78361 1.00000
  Fe1 Fe 0.11139 0.08409 0.22002 1.00000
  H1 H 0.42943 0.18531 0.61117 1.00000
  H2 H 0.88864 0.90164 0.77193 1.00000
  H3 H 0.14769 0.14625 0.57697 1.00000
  H4 H 0.11000 0.35491 0.23031 1.00000
  H5 H 0.64034 0.16190 0.27809 1.00000
  H6 H 0.02699 0.72822 0.02789 1.00000
Get direct link