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Ga2Fe2H7

Alexandria ALEX

Alex-ID: agm006335352 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ga2Fe2H7
Alex-ID
agm006335352
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
100.36
ų
Cell a
5.8902
Å
Cell b
6.4708
Å
Cell c
6.4708
Å
α angle
60.39
°
β angle
139.80
°
γ angle
139.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Fe2H7
H
7.00 · 63.6%
Fe
2.00 · 18.2%
Ga
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1017
eV/atom
Formation energy
0.0269
eV/atom
Corrected total energy
-45.3665
eV
Raw total energy
-45.3665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0439
eV
DOS at Fermi level
2.3408
Total magnetisation
0.8252
μB

Additional Information

Prototype ID

A2B2C7_1169_spg12

Decomposition

FeH Ga3Fe H2

Computed at

2024-01-01 08:36:48

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: agm006335352).

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 agm006335352
data_agm006335352
_cell_length_a     5.89023
_cell_length_b     6.47082
_cell_length_c     6.47082
_cell_angle_alpha  60.39021
_cell_angle_beta   139.80132
_cell_angle_gamma  139.80132
_cell_volume       100.35616
_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 0.41758 0.65140 0.03819 1.00000
  H2 H 0.58242 0.96181 0.34860 1.00000
  H3 H 0.58242 0.34860 0.96181 1.00000
  H4 H 0.41758 0.03819 0.65140 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  H6 H 0.70136 0.50151 0.50151 1.00000
  H7 H 0.29864 0.49849 0.49849 1.00000
  Fe1 Fe 0.50000 0.31693 0.68307 1.00000
  Fe2 Fe 0.50000 0.68307 0.31693 1.00000
  Ga1 Ga 0.11544 0.90481 0.90481 1.00000
  Ga2 Ga 0.88456 0.09519 0.09519 1.00000
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