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GaFe2SnH6

Alexandria ALEX

Alex-ID: agm007679263 · Space group: R-3m (#166)

Basic Information

Formula
GaFe2SnH6
Alex-ID
agm007679263
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
81.13
ų
Cell a
5.3323
Å
Cell b
5.3323
Å
Cell c
5.3323
Å
α angle
49.71
°
β angle
49.71
°
γ angle
49.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaFe2SnH6
Ga
1.00 · 10.0%
Fe
2.00 · 20.0%
Sn
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2570
eV/atom
Formation energy
0.1904
eV/atom
Corrected total energy
-41.4919
eV
Raw total energy
-41.4919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

FeH Ga3Fe H2 SnH2

Computed at

2024-10-21 23:42:48.561265

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: agm007679263).

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 agm007679263
data_agm007679263
_cell_length_a     5.33233
_cell_length_b     5.33233
_cell_length_c     5.33233
_cell_angle_alpha  49.71039
_cell_angle_beta   49.71039
_cell_angle_gamma  49.71039
_cell_volume       81.13079
_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 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.80576 0.80576 0.80576 1.00000
  Fe2 Fe 0.19424 0.19424 0.19424 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.58948 0.58948 0.00636 1.00000
  H2 H 0.58948 0.00636 0.58948 1.00000
  H3 H 0.99364 0.41052 0.41052 1.00000
  H4 H 0.41052 0.41052 0.99364 1.00000
  H5 H 0.41052 0.99364 0.41052 1.00000
  H6 H 0.00636 0.58948 0.58948 1.00000
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