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Ga2FeH7

Alexandria ALEX

Alex-ID: agm006201140 · Space group: P1 (#1)

Basic Information

Formula
Ga2FeH7
Alex-ID
agm006201140
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
86.06
ų
Cell a
4.3937
Å
Cell b
6.1157
Å
Cell c
5.0542
Å
α angle
113.44
°
β angle
60.31
°
γ angle
132.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2FeH7
H
7.00 · 70.0%
Fe
1.00 · 10.0%
Ga
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0808
eV/atom
Formation energy
0.0129
eV/atom
Corrected total energy
-37.0704
eV
Raw total energy
-37.0704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_819_spg1

Decomposition

FeH Ga3Fe H2

Computed at

2023-11-14 14:12:07

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: agm006201140).

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 agm006201140
data_agm006201140
_cell_length_a     4.39370
_cell_length_b     6.11573
_cell_length_c     5.05417
_cell_angle_alpha  113.43997
_cell_angle_beta   60.31413
_cell_angle_gamma  132.87846
_cell_volume       86.06353
_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
  H1 H 0.96938 0.57033 0.10923 1.00000
  H2 H 0.92597 0.05087 0.72303 1.00000
  H3 H 0.48002 0.46139 0.78930 1.00000
  H4 H 0.11291 0.37122 0.26683 1.00000
  H5 H 0.31814 0.83913 0.57340 1.00000
  H6 H 0.52451 0.17513 0.24063 1.00000
  H7 H 0.04489 0.38637 0.71707 1.00000
  Fe1 Fe 0.98399 0.29130 0.98762 1.00000
  Ga1 Ga 0.37404 0.11059 0.88417 1.00000
  Ga2 Ga 0.49855 0.80107 0.17688 1.00000
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