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ZnInCu2Te3Se

Alexandria ALEX

Alex-ID: agm010876170 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
ZnInCu2Te3Se
Alex-ID
agm010876170
Elements
5
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
222.44
ų
Cell a
6.0485
Å
Cell b
6.0474
Å
Cell c
7.4236
Å
α angle
114.11
°
β angle
113.77
°
γ angle
89.92
°

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
0.0389
eV/atom
Formation energy
-0.2733
eV/atom
Corrected total energy
-27.4699
eV
Raw total energy
-27.4699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E3_52_spg1

Decomposition

InCuTe2 CuTe ZnSe

Computed at

2024-04-21 16:20:58.445793

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: agm010876170).

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 agm010876170
data_agm010876170
_cell_length_a     6.04851
_cell_length_b     6.04742
_cell_length_c     7.42363
_cell_angle_alpha  114.11408
_cell_angle_beta   113.77141
_cell_angle_gamma  89.91586
_cell_volume       222.44495
_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 0.74346 0.24103 0.50897 1.00000
  In1 In 0.50599 0.48575 0.99235 1.00000
  Cu1 Cu 0.98143 0.00661 0.98762 1.00000
  Cu2 Cu 0.26943 0.76748 0.51160 1.00000
  Te1 Te 0.10685 0.64212 0.73758 1.00000
  Te2 Te 0.90728 0.89161 0.26056 1.00000
  Te3 Te 0.35452 0.36687 0.26163 1.00000
  Se1 Se 0.63104 0.09853 0.73969 1.00000
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