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Ba2TeSe3

Alexandria ALEX

Alex-ID: agm005754074 · Space group: Immm (#71)

Basic Information

Formula
Ba2TeSe3
Alex-ID
agm005754074
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
207.55
ų
Cell a
4.4007
Å
Cell b
5.4830
Å
Cell c
9.2923
Å
α angle
107.16
°
β angle
103.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TeSe3
Ba
2.00 · 33.3%
Te
1.00 · 16.7%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-1.3490
eV/atom
Corrected total energy
-25.5528
eV
Raw total energy
-25.5528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0803
eV
DOS at Fermi level
0.9640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_955_spg71

Decomposition

BaTeSe3 Te BaSe

Computed at

2023-08-24 21:19:22.842759

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: agm005754074).

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 agm005754074
data_agm005754074
_cell_length_a     4.40075
_cell_length_b     5.48295
_cell_length_c     9.29232
_cell_angle_alpha  107.15897
_cell_angle_beta   103.69747
_cell_angle_gamma  89.99999
_cell_volume       207.55210
_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 0.64571 0.64571 0.29142 1.00000
  Ba2 Ba 0.35429 0.35429 0.70858 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  Se2 Se 0.83520 0.83520 0.67040 1.00000
  Se3 Se 0.16480 0.16480 0.32960 1.00000
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