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In2Sn(H4Rh)3

Alexandria ALEX

Alex-ID: agm006565780 · Space group: R3m (#160)

Basic Information

Formula
In2Sn(H4Rh)3
Alex-ID
agm006565780
Elements
4
Sites
18
Space group
R3m (#160)
Crystal system
trigonal
Volume
186.28
ų
Cell a
6.3351
Å
Cell b
6.3351
Å
Cell c
6.3351
Å
α angle
61.61
°
β angle
61.61
°
γ angle
61.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Sn(H4Rh)3
In
2.00 · 11.1%
Sn
1.00 · 5.6%
H
12.00 · 66.7%
Rh
3.00 · 16.7%

Energy & Stability

Energy above hull
0.1559
eV/atom
Formation energy
0.0111
eV/atom
Corrected total energy
-70.2737
eV
Raw total energy
-70.2737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_95_spg166

Decomposition

SnH2Rh InHRh H2

Computed at

2024-02-26 10:35:44

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: agm006565780).

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 agm006565780
data_agm006565780
_cell_length_a     6.33508
_cell_length_b     6.33508
_cell_length_c     6.33508
_cell_angle_alpha  61.61108
_cell_angle_beta   61.61108
_cell_angle_gamma  61.61108
_cell_volume       186.27639
_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 0.60080 0.60080 0.60080 1.00000
  In2 In 0.34694 0.34694 0.34694 1.00000
  Sn1 Sn 0.03287 0.03287 0.03287 1.00000
  H1 H 0.32412 0.91496 0.32412 1.00000
  H2 H 0.86825 0.43614 0.86825 1.00000
  H3 H 0.86825 0.86825 0.43614 1.00000
  H4 H 0.32412 0.32412 0.91496 1.00000
  H5 H 0.43614 0.86825 0.86825 1.00000
  H6 H 0.91496 0.32412 0.32412 1.00000
  H7 H 0.68615 0.09330 0.68615 1.00000
  H8 H 0.08524 0.65218 0.08524 1.00000
  H9 H 0.08524 0.08524 0.65218 1.00000
  H10 H 0.68615 0.68615 0.09330 1.00000
  H11 H 0.65218 0.08524 0.08524 1.00000
  H12 H 0.09330 0.68615 0.68615 1.00000
  Rh1 Rh 0.99822 0.99822 0.49826 1.00000
  Rh2 Rh 0.49826 0.99822 0.99822 1.00000
  Rh3 Rh 0.99822 0.49826 0.99822 1.00000
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