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ZnInSn

Alexandria ALEX

Alex-ID: agm005689519 · Space group: P-1 (#2)

Basic Information

Formula
ZnInSn
Alex-ID
agm005689519
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
146.00
ų
Cell a
3.3049
Å
Cell b
5.8834
Å
Cell c
8.5037
Å
α angle
110.24
°
β angle
108.74
°
γ angle
89.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnInSn
Zn
2.00 · 33.3%
In
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1021
eV/atom
Formation energy
0.1021
eV/atom
Corrected total energy
-15.4888
eV
Raw total energy
-15.4888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0326
eV
DOS at Fermi level
2.6370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_233_spg12

Decomposition

Zn In Sn

Computed at

2023-06-19 15:08:35.803588

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: agm005689519).

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 agm005689519
data_agm005689519
_cell_length_a     3.30490
_cell_length_b     5.88339
_cell_length_c     8.50366
_cell_angle_alpha  110.24099
_cell_angle_beta   108.73991
_cell_angle_gamma  89.29297
_cell_volume       145.99919
_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
  Zn1 Zn 0.18094 0.45075 0.78435 1.00000
  Zn2 Zn 0.26346 0.73901 0.36303 1.00000
  In1 In 0.03355 0.89050 0.68385 1.00000
  In2 In 0.41159 0.29892 0.46336 1.00000
  Sn1 Sn 0.92420 0.31765 0.04438 1.00000
  Sn2 Sn 0.51965 0.87190 0.10284 1.00000
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