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Ba8Te4Se3S

Alexandria ALEX

Alex-ID: agm004720102 · Space group: R-3m (#166)

Basic Information

Formula
Ba8Te4Se3S
Alex-ID
agm004720102
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
644.82
ų
Cell a
9.6775
Å
Cell b
9.7172
Å
Cell c
9.6780
Å
α angle
119.87
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Te4Se3S
Ba
8.00 · 50.0%
Te
4.00 · 25.0%
Se
3.00 · 18.8%
S
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-1.9475
eV/atom
Corrected total energy
-73.7084
eV
Raw total energy
-73.0450
eV

Electronic Structure

Indirect band gap
1.6292
eV
Direct band gap
1.6292
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

BaSe BaTe BaS

Computed at

2023-02-05 18:27:12.284331

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: agm004720102).

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 agm004720102
data_agm004720102
_cell_length_a     9.67751
_cell_length_b     9.71723
_cell_length_c     9.67800
_cell_angle_alpha  119.86950
_cell_angle_beta   119.99832
_cell_angle_gamma  90.00000
_cell_volume       644.82399
_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 0.24247 0.73301 0.99061 1.00000
  Ba2 Ba 0.24257 0.73327 0.48515 1.00000
  Ba3 Ba 0.25479 0.26461 0.50959 1.00000
  Ba4 Ba 0.74815 0.73301 0.99061 1.00000
  Ba5 Ba 0.25185 0.26699 0.00939 1.00000
  Ba6 Ba 0.74521 0.73539 0.49041 1.00000
  Ba7 Ba 0.75743 0.26673 0.51485 1.00000
  Ba8 Ba 0.75753 0.26699 0.00939 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
  Se3 Se 0.00000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
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