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YIn(SnCl4)2

Alexandria ALEX

Alex-ID: agm004912005 · Space group: P-1 (#2)

Basic Information

Formula
YIn(SnCl4)2
Alex-ID
agm004912005
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
397.49
ų
Cell a
6.8745
Å
Cell b
6.4644
Å
Cell c
8.9678
Å
α angle
88.22
°
β angle
86.65
°
γ angle
88.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YIn(SnCl4)2
Y
1.00 · 8.3%
In
1.00 · 8.3%
Sn
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-1.7797
eV/atom
Corrected total energy
-48.6258
eV
Raw total energy
-48.6258
eV

Electronic Structure

Indirect band gap
2.7621
eV
Direct band gap
2.9442
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_355_spg12

Decomposition

YInSnCl6 SnCl2

Computed at

2022-12-21 00:45:10.546130

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: agm004912005).

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 agm004912005
data_agm004912005
_cell_length_a     6.87450
_cell_length_b     6.46440
_cell_length_c     8.96784
_cell_angle_alpha  88.22415
_cell_angle_beta   86.65176
_cell_angle_gamma  88.22882
_cell_volume       397.48576
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.48628 0.49478 0.74975 1.00000
  Sn2 Sn 0.51372 0.50522 0.25025 1.00000
  Cl1 Cl 0.17620 0.78375 0.21165 1.00000
  Cl2 Cl 0.68687 0.75944 0.03458 1.00000
  Cl3 Cl 0.85940 0.24908 0.21497 1.00000
  Cl4 Cl 0.82380 0.21625 0.78835 1.00000
  Cl5 Cl 0.31313 0.24056 0.96542 1.00000
  Cl6 Cl 0.14060 0.75092 0.78503 1.00000
  Cl7 Cl 0.63997 0.71961 0.45933 1.00000
  Cl8 Cl 0.36003 0.28039 0.54067 1.00000
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