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BaTe

Alexandria ALEX

Alex-ID: agm070034522 · Space group: R3m (#160)

Basic Information

Formula
BaTe
Alex-ID
agm070034522
Elements
2
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
178.40
ų
Cell a
4.9054
Å
Cell b
4.9054
Å
Cell c
9.0154
Å
α angle
74.23
°
β angle
105.77
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTe
Ba
2.00 · 50.0%
Te
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-1.7268
eV/atom
Corrected total energy
-17.0362
eV
Raw total energy
-17.0362
eV

Electronic Structure

Indirect band gap
1.6411
eV
Direct band gap
2.0626
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_573_spg8

Decomposition

BaTe

Computed at

2025-04-16 18:18:20

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: agm070034522).

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 agm070034522
data_agm070034522
_cell_length_a     4.90539
_cell_length_b     4.90539
_cell_length_c     9.01538
_cell_angle_alpha  74.23375
_cell_angle_beta   105.76625
_cell_angle_gamma  119.99156
_cell_volume       178.39968
_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 0.08200 0.91800 0.24652 1.00000
  Ba2 Ba 0.25132 0.74868 0.75374 1.00000
  Te1 Te 0.49913 0.50087 0.49731 1.00000
  Te2 Te 0.66750 0.33250 0.00242 1.00000
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