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Ba4TeSe3

Alexandria ALEX

Alex-ID: agm016549862 · Space group: R-3m (#166)

Basic Information

Formula
Ba4TeSe3
Alex-ID
agm016549862
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
312.15
ų
Cell a
15.9381
Å
Cell b
15.9381
Å
Cell c
15.9381
Å
α angle
17.29
°
β angle
17.29
°
γ angle
17.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4TeSe3
Ba
4.00 · 50.0%
Te
1.00 · 12.5%
Se
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-1.9754
eV/atom
Corrected total energy
-37.1078
eV
Raw total energy
-37.1078
eV

Electronic Structure

Indirect band gap
1.7665
eV
Direct band gap
2.0672
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_414_spg166

Decomposition

BaTe BaSe

Computed at

2025-01-21 21:48:51

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: agm016549862).

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 agm016549862
data_agm016549862
_cell_length_a     15.93812
_cell_length_b     15.93812
_cell_length_c     15.93812
_cell_angle_alpha  17.29231
_cell_angle_beta   17.29231
_cell_angle_gamma  17.29231
_cell_volume       312.14717
_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 0.37864 0.37864 0.37864 1.00000
  Ba2 Ba 0.12621 0.12621 0.12621 1.00000
  Ba3 Ba 0.62136 0.62136 0.62136 1.00000
  Ba4 Ba 0.87379 0.87379 0.87379 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.24763 0.24763 0.24763 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
  Se3 Se 0.75237 0.75237 0.75237 1.00000
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