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Ba2Te3

Alexandria ALEX

Alex-ID: agm005508326 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ba2Te3
Alex-ID
agm005508326
Elements
2
Sites
10
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
385.41
ų
Cell a
10.2370
Å
Cell b
10.2370
Å
Cell c
10.2370
Å
α angle
143.04
°
β angle
143.04
°
γ angle
53.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Te3
Ba
4.00 · 40.0%
Te
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
-1.3486
eV/atom
Corrected total energy
-40.0272
eV
Raw total energy
-40.0272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
9.0580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_116_spg109

Decomposition

BaTe Te

Computed at

2023-03-20 13:21:38.989438

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: agm005508326).

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 agm005508326
data_agm005508326
_cell_length_a     10.23704
_cell_length_b     10.23704
_cell_length_c     10.23704
_cell_angle_alpha  143.03960
_cell_angle_beta   143.03960
_cell_angle_gamma  53.26588
_cell_volume       385.41216
_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
  Ba1 Ba 0.94721 0.44721 0.50000 1.00000
  Ba2 Ba 0.55279 0.05279 0.50000 1.00000
  Ba3 Ba 0.80279 0.80279 0.00000 1.00000
  Ba4 Ba 0.19721 0.19721 0.00000 1.00000
  Te1 Te 0.37500 0.12500 0.75000 1.00000
  Te2 Te 0.37500 0.62500 0.75000 1.00000
  Te3 Te 0.37500 0.62500 0.25000 1.00000
  Te4 Te 0.87500 0.62500 0.25000 1.00000
  Te5 Te 0.00000 0.00000 0.00000 1.00000
  Te6 Te 0.75000 0.25000 0.50000 1.00000
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