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Ba(ZnTe)2

Alexandria ALEX

Alex-ID: agm002951369 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba(ZnTe)2
Alex-ID
agm002951369
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
153.69
ų
Cell a
5.1466
Å
Cell b
5.1466
Å
Cell c
6.8491
Å
α angle
67.93
°
β angle
67.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(ZnTe)2
Zn
2.00 · 40.0%
Te
2.00 · 40.0%
Ba
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3955
eV/atom
Formation energy
-0.5070
eV/atom
Corrected total energy
-13.2977
eV
Raw total energy
-13.2977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0291
eV
DOS at Fermi level
2.5289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

ZnTe Zn BaTe

Computed at

2017-01-11 15:58:54

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: agm002951369).

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 agm002951369
data_agm002951369
_cell_length_a     5.14658
_cell_length_b     5.14658
_cell_length_c     6.84906
_cell_angle_alpha  67.93153
_cell_angle_beta   67.93153
_cell_angle_gamma  90.00000
_cell_volume       153.68583
_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 0.75000 0.25000 0.50000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.34366 0.34366 0.31269 1.00000
  Te2 Te 0.65634 0.65634 0.68731 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
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