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In2Fe3SnH12

Alexandria ALEX

Alex-ID: agm006565699 · Space group: R-3m (#166)

Basic Information

Formula
In2Fe3SnH12
Alex-ID
agm006565699
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
151.52
ų
Cell a
5.8088
Å
Cell b
5.8088
Å
Cell c
5.8088
Å
α angle
64.24
°
β angle
64.24
°
γ angle
64.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Fe3SnH12
In
2.00 · 11.1%
Fe
3.00 · 16.7%
Sn
1.00 · 5.6%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2347
eV/atom
Formation energy
0.1935
eV/atom
Corrected total energy
-70.3242
eV
Raw total energy
-70.3242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5985
Total magnetisation
0.9000
μB

Additional Information

Prototype ID

AB2C3D12_95_spg166

Decomposition

InH10 InH2 FeH SnH2

Computed at

2024-08-07 17:54:18.056329

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: agm006565699).

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 agm006565699
data_agm006565699
_cell_length_a     5.80876
_cell_length_b     5.80876
_cell_length_c     5.80876
_cell_angle_alpha  64.24338
_cell_angle_beta   64.24338
_cell_angle_gamma  64.24338
_cell_volume       151.51699
_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
  In1 In 0.38799 0.38799 0.38799 1.00000
  In2 In 0.61201 0.61201 0.61201 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.07638 0.67820 0.67820 1.00000
  H2 H 0.58256 0.13131 0.13131 1.00000
  H3 H 0.13131 0.13131 0.58256 1.00000
  H4 H 0.67820 0.67820 0.07638 1.00000
  H5 H 0.13131 0.58256 0.13131 1.00000
  H6 H 0.67820 0.07638 0.67820 1.00000
  H7 H 0.92362 0.32180 0.32180 1.00000
  H8 H 0.41744 0.86869 0.86869 1.00000
  H9 H 0.86869 0.86869 0.41744 1.00000
  H10 H 0.32180 0.32180 0.92362 1.00000
  H11 H 0.86869 0.41744 0.86869 1.00000
  H12 H 0.32180 0.92362 0.32180 1.00000
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