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BaY(TeS3)2

Alexandria ALEX

Alex-ID: agm004972087 · Space group: P1 (#1)

Basic Information

Formula
BaY(TeS3)2
Alex-ID
agm004972087
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
287.34
ų
Cell a
7.2273
Å
Cell b
7.0455
Å
Cell c
7.9478
Å
α angle
85.50
°
β angle
118.23
°
γ angle
123.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaY(TeS3)2
Ba
1.00 · 10.0%
Y
1.00 · 10.0%
Te
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1071
eV/atom
Formation energy
-1.2420
eV/atom
Corrected total energy
-51.8542
eV
Raw total energy
-47.8734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9170
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

BaTeS3 Y2S3 Te TeS2

Computed at

2022-08-03 03:09:09.928944

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: agm004972087).

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 agm004972087
data_agm004972087
_cell_length_a     7.22728
_cell_length_b     7.04549
_cell_length_c     7.94779
_cell_angle_alpha  85.49981
_cell_angle_beta   118.23052
_cell_angle_gamma  123.65385
_cell_volume       287.34289
_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 0.02933 0.52391 0.52650 1.00000
  Y1 Y 0.98135 0.99038 0.97138 1.00000
  Te1 Te 0.53878 0.77920 0.33886 1.00000
  Te2 Te 0.60638 0.31171 0.88268 1.00000
  S1 S 0.58690 0.00796 0.68243 1.00000
  S2 S 0.46436 0.05613 0.17512 1.00000
  S3 S 0.73261 0.66017 0.13389 1.00000
  S4 S 0.12141 0.39860 0.18799 1.00000
  S5 S 0.75894 0.59928 0.70448 1.00000
  S6 S 0.14551 0.15033 0.69919 1.00000
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