Navigation

HEAS Data Platform · Materials Science Database

Ga2FeH5

Alexandria ALEX

Alex-ID: agm007280487 · Space group: C2 (#5)

Basic Information

Formula
Ga2FeH5
Alex-ID
agm007280487
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
67.07
ų
Cell a
4.5004
Å
Cell b
4.5004
Å
Cell c
4.0785
Å
α angle
65.34
°
β angle
65.34
°
γ angle
88.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2FeH5
Ga
2.00 · 25.0%
Fe
1.00 · 12.5%
H
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1128
eV/atom
Formation energy
0.0279
eV/atom
Corrected total energy
-30.4966
eV
Raw total energy
-30.4966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_799_spg1

Decomposition

FeH Ga3Fe H2

Computed at

2024-02-09 06:57:42

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: agm007280487).

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 agm007280487
data_agm007280487
_cell_length_a     4.50039
_cell_length_b     4.50039
_cell_length_c     4.07854
_cell_angle_alpha  65.33698
_cell_angle_beta   65.33698
_cell_angle_gamma  88.67785
_cell_volume       67.07070
_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 0.66043 0.83799 0.23730 1.00000
  Ga2 Ga 0.16201 0.33957 0.76270 1.00000
  Fe1 Fe 0.07441 0.92559 0.50000 1.00000
  H1 H 0.37168 0.19547 0.08255 1.00000
  H2 H 0.82888 0.17112 0.50000 1.00000
  H3 H 0.31725 0.99706 0.65067 1.00000
  H4 H 0.80453 0.62832 0.91745 1.00000
  H5 H 0.00294 0.68275 0.34933 1.00000
Get direct link