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ZnCu2SiTe4

Alexandria ALEX

Alex-ID: agm044407101 · Space group: I-4 (#82)

Basic Information

Formula
ZnCu2SiTe4
Alex-ID
agm044407101
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
218.80
ų
Cell a
7.3613
Å
Cell b
7.3613
Å
Cell c
7.3613
Å
α angle
131.55
°
β angle
131.55
°
γ angle
70.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu2SiTe4
Zn
1.00 · 12.5%
Cu
2.00 · 25.0%
Si
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.1627
eV/atom
Corrected total energy
-28.8894
eV
Raw total energy
-28.8894
eV

Electronic Structure

Indirect band gap
0.4190
eV
Direct band gap
0.4190
eV
DOS at Fermi level
-0.0118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_415_spg82

Decomposition

Cu3SiTe4 ZnTe Si SiTe2

Computed at

2025-03-09 07:15:28

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: agm044407101).

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 agm044407101
data_agm044407101
_cell_length_a     7.36125
_cell_length_b     7.36125
_cell_length_c     7.36125
_cell_angle_alpha  131.54708
_cell_angle_beta   131.54708
_cell_angle_gamma  70.94531
_cell_volume       218.79891
_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 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.75000 0.25000 0.50000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.11849 0.13109 0.49639 1.00000
  Te2 Te 0.63471 0.62211 0.50361 1.00000
  Te3 Te 0.37789 0.88151 0.01260 1.00000
  Te4 Te 0.86891 0.36529 0.98740 1.00000
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