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Zn2Sb2Te

Alexandria ALEX

Alex-ID: agm005408172 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn2Sb2Te
Alex-ID
agm005408172
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
129.53
ų
Cell a
6.3069
Å
Cell b
6.3069
Å
Cell c
6.3069
Å
α angle
133.55
°
β angle
133.55
°
γ angle
67.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Sb2Te
Zn
2.00 · 40.0%
Sb
2.00 · 40.0%
Te
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4086
eV/atom
Formation energy
0.2126
eV/atom
Corrected total energy
-12.8800
eV
Raw total energy
-12.8800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0439
eV
DOS at Fermi level
3.9961
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1985_spg71

Decomposition

ZnSb Sb ZnTe

Computed at

2023-03-17 22:03:12.747254

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: agm005408172).

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 agm005408172
data_agm005408172
_cell_length_a     6.30693
_cell_length_b     6.30693
_cell_length_c     6.30693
_cell_angle_alpha  133.54923
_cell_angle_beta   133.54923
_cell_angle_gamma  67.79292
_cell_volume       129.53265
_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
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
  Sb1 Sb 0.63529 0.63529 0.00000 1.00000
  Sb2 Sb 0.36471 0.36471 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
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