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Zn2TeSe2

Alexandria ALEX

Alex-ID: agm005408744 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn2TeSe2
Alex-ID
agm005408744
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
109.03
ų
Cell a
7.5581
Å
Cell b
7.5581
Å
Cell c
7.5581
Å
α angle
149.79
°
β angle
149.79
°
γ angle
43.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2TeSe2
Zn
2.00 · 40.0%
Te
1.00 · 20.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.6625
eV/atom
Formation energy
0.0966
eV/atom
Corrected total energy
-12.1962
eV
Raw total energy
-12.1962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0737
eV
DOS at Fermi level
1.6347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Te ZnSe

Computed at

2023-03-17 22:08:11.675936

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: agm005408744).

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 agm005408744
data_agm005408744
_cell_length_a     7.55811
_cell_length_b     7.55811
_cell_length_c     7.55811
_cell_angle_alpha  149.78889
_cell_angle_beta   149.78889
_cell_angle_gamma  43.25138
_cell_volume       109.02942
_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 0.59344 0.59344 0.00000 1.00000
  Zn2 Zn 0.40656 0.40656 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.25000 0.75000 0.50000 1.00000
  Se2 Se 0.75000 0.25000 0.50000 1.00000
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