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Ba3Te2Se

Alexandria ALEX

Alex-ID: agm033596285 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Te2Se
Alex-ID
agm033596285
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
504.25
ų
Cell a
8.5094
Å
Cell b
8.5094
Å
Cell c
8.5262
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Te2Se
Ba
6.00 · 50.0%
Te
4.00 · 33.3%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-1.8649
eV/atom
Corrected total energy
-53.4637
eV
Raw total energy
-53.4636
eV

Electronic Structure

Indirect band gap
1.7328
eV
Direct band gap
2.0071
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

BaTe BaSe

Computed at

2025-04-15 09:32:02

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: agm033596285).

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 agm033596285
data_agm033596285
_cell_length_a     8.50938
_cell_length_b     8.50938
_cell_length_c     8.52624
_cell_angle_alpha  80.41192
_cell_angle_beta   99.58808
_cell_angle_gamma  60.02019
_cell_volume       504.25021
_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 0.57683 0.08010 0.75945 1.00000
  Ba2 Ba 0.73694 0.26306 0.23964 1.00000
  Ba3 Ba 0.42317 0.91990 0.24055 1.00000
  Ba4 Ba 0.08010 0.57683 0.24055 1.00000
  Ba5 Ba 0.91990 0.42317 0.75945 1.00000
  Ba6 Ba 0.26306 0.73694 0.76036 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.50000 1.00000
  Te3 Te 0.83609 0.83609 0.50000 1.00000
  Te4 Te 0.16391 0.16391 0.50000 1.00000
  Se1 Se 0.33288 0.33288 0.00000 1.00000
  Se2 Se 0.66712 0.66712 0.00000 1.00000
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