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Ga5(FeH)2

Alexandria ALEX

Alex-ID: agm007165151 · Space group: P-1 (#2)

Basic Information

Formula
Ga5(FeH)2
Alex-ID
agm007165151
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
115.62
ų
Cell a
4.1786
Å
Cell b
4.6652
Å
Cell c
6.5372
Å
α angle
107.13
°
β angle
80.09
°
γ angle
107.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga5(FeH)2
Ga
5.00 · 55.6%
Fe
2.00 · 22.2%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1647
eV/atom
Formation energy
-0.0160
eV/atom
Corrected total energy
-38.6954
eV
Raw total energy
-38.6954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
4.4429
Total magnetisation
1.0859
μB

Additional Information

Prototype ID

A2B2C5_508_spg12

Decomposition

FeH Ga3Fe H2

Computed at

2024-03-05 07:03:46.499668

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: agm007165151).

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 agm007165151
data_agm007165151
_cell_length_a     4.17864
_cell_length_b     4.66523
_cell_length_c     6.53715
_cell_angle_alpha  107.12847
_cell_angle_beta   80.08756
_cell_angle_gamma  107.56370
_cell_volume       115.62183
_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 0.66091 0.49274 0.16472 1.00000
  Ga2 Ga 0.33909 0.50726 0.83528 1.00000
  Ga3 Ga 0.23686 0.75575 0.50634 1.00000
  Ga4 Ga 0.76314 0.24425 0.49366 1.00000
  Ga5 Ga 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.56670 0.06326 0.81827 1.00000
  Fe2 Fe 0.43330 0.93674 0.18173 1.00000
  H1 H 0.79817 0.90206 0.63407 1.00000
  H2 H 0.20183 0.09794 0.36593 1.00000
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