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ZnCu2SnTe4

Alexandria ALEX

Alex-ID: agm033104382 · Space group: I-4 (#82)

Basic Information

Formula
ZnCu2SnTe4
Alex-ID
agm033104382
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
236.28
ų
Cell a
7.5740
Å
Cell b
7.5740
Å
Cell c
7.5740
Å
α angle
131.84
°
β angle
131.84
°
γ angle
70.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu2SnTe4
Zn
1.00 · 12.5%
Cu
2.00 · 25.0%
Sn
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-0.2101
eV/atom
Corrected total energy
-27.8486
eV
Raw total energy
-27.8486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
0.7199
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_353_spg1

Decomposition

Cu3SnTe4 ZnTe SnTe

Computed at

2025-03-11 03:41:23

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: agm033104382).

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 agm033104382
data_agm033104382
_cell_length_a     7.57400
_cell_length_b     7.57400
_cell_length_c     7.57400
_cell_angle_alpha  131.84271
_cell_angle_beta   131.84271
_cell_angle_gamma  70.47756
_cell_volume       236.28002
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
  Sn1 Sn 0.75000 0.25000 0.50000 1.00000
  Te1 Te 0.88014 0.39258 0.03468 1.00000
  Te2 Te 0.35790 0.84546 0.96532 1.00000
  Te3 Te 0.15454 0.11986 0.51244 1.00000
  Te4 Te 0.60742 0.64210 0.48756 1.00000
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