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ZnInCu2Te3Se

Alexandria ALEX

Alex-ID: agm010885635 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
ZnInCu2Te3Se
Alex-ID
agm010885635
Elements
5
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
222.47
ų
Cell a
6.0243
Å
Cell b
6.0243
Å
Cell c
7.4352
Å
α angle
66.67
°
β angle
66.67
°
γ angle
91.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnInCu2Te3Se
Zn
1.00 · 12.5%
In
1.00 · 12.5%
Cu
2.00 · 25.0%
Te
3.00 · 37.5%
Se
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-0.2719
eV/atom
Corrected total energy
-27.4588
eV
Raw total energy
-27.4588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E3_22_spg8

Decomposition

InCuTe2 CuTe ZnSe

Computed at

2024-04-21 16:15:50.607750

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: agm010885635).

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 agm010885635
data_agm010885635
_cell_length_a     6.02430
_cell_length_b     6.02430
_cell_length_c     7.43523
_cell_angle_alpha  66.66803
_cell_angle_beta   66.66803
_cell_angle_gamma  91.12253
_cell_volume       222.47493
_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 0.01688 0.01688 0.98861 1.00000
  In1 In 0.49426 0.49426 0.99281 1.00000
  Cu1 Cu 0.72990 0.25575 0.51271 1.00000
  Cu2 Cu 0.25575 0.72990 0.51271 1.00000
  Te1 Te 0.89992 0.89992 0.72284 1.00000
  Te2 Te 0.10188 0.62756 0.26977 1.00000
  Te3 Te 0.62756 0.10188 0.26977 1.00000
  Se1 Se 0.37386 0.37386 0.73078 1.00000
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