Navigation

HEAS Data Platform · Materials Science Database

Ba3Te2S

Alexandria ALEX

Alex-ID: agm005648085 · Space group: Immm (#71)

Basic Information

Formula
Ba3Te2S
Alex-ID
agm005648085
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
244.80
ų
Cell a
4.8243
Å
Cell b
6.9270
Å
Cell c
8.4542
Å
α angle
114.18
°
β angle
106.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Te2S
Ba
3.00 · 50.0%
Te
2.00 · 33.3%
S
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-1.9614
eV/atom
Corrected total energy
-27.9475
eV
Raw total energy
-27.2841
eV

Electronic Structure

Indirect band gap
1.5931
eV
Direct band gap
1.8808
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

BaTe BaS

Computed at

2023-08-25 04:43:41.915461

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: agm005648085).

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 agm005648085
data_agm005648085
_cell_length_a     4.82432
_cell_length_b     6.92699
_cell_length_c     8.45420
_cell_angle_alpha  114.18455
_cell_angle_beta   106.57801
_cell_angle_gamma  89.99999
_cell_volume       244.79506
_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 0.34843 0.34843 0.69686 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.65157 0.65157 0.30314 1.00000
  Te1 Te 0.67038 0.17038 0.34076 1.00000
  Te2 Te 0.32962 0.82962 0.65924 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
Get direct link