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InCu2SnH6

Alexandria ALEX

Alex-ID: agm008024212 · Space group: C2/c (#15)

Basic Information

Formula
InCu2SnH6
Alex-ID
agm008024212
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
227.88
ų
Cell a
6.5627
Å
Cell b
6.5627
Å
Cell c
5.4964
Å
α angle
79.22
°
β angle
79.22
°
γ angle
91.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCu2SnH6
In
2.00 · 10.0%
Cu
4.00 · 20.0%
Sn
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2500
eV/atom
Formation energy
0.2259
eV/atom
Corrected total energy
-64.5436
eV
Raw total energy
-64.5436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2171_spg15

Decomposition

InH2 CuH4 Cu SnH2

Computed at

2024-02-09 07:58:38

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: agm008024212).

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 agm008024212
data_agm008024212
_cell_length_a     6.56268
_cell_length_b     6.56268
_cell_length_c     5.49638
_cell_angle_alpha  79.22172
_cell_angle_beta   79.22172
_cell_angle_gamma  91.88697
_cell_volume       227.87786
_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 0.35285 0.64715 0.25000 1.00000
  In2 In 0.64715 0.35285 0.75000 1.00000
  Cu1 Cu 0.20226 0.33677 0.76621 1.00000
  Cu2 Cu 0.66323 0.79774 0.73379 1.00000
  Cu3 Cu 0.79774 0.66323 0.23379 1.00000
  Cu4 Cu 0.33677 0.20226 0.26621 1.00000
  Sn1 Sn 0.87834 0.12166 0.25000 1.00000
  Sn2 Sn 0.12166 0.87834 0.75000 1.00000
  H1 H 0.28594 0.94648 0.33568 1.00000
  H2 H 0.05352 0.71406 0.16432 1.00000
  H3 H 0.71406 0.05352 0.66432 1.00000
  H4 H 0.94648 0.28594 0.83568 1.00000
  H5 H 0.23831 0.36103 0.05867 1.00000
  H6 H 0.63897 0.76169 0.44133 1.00000
  H7 H 0.76169 0.63897 0.94133 1.00000
  H8 H 0.36103 0.23831 0.55867 1.00000
  H9 H 0.59073 0.17711 0.16518 1.00000
  H10 H 0.82289 0.40927 0.33482 1.00000
  H11 H 0.40927 0.82289 0.83482 1.00000
  H12 H 0.17711 0.59073 0.66518 1.00000
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