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Y6BTe3S2

Alexandria ALEX

Alex-ID: agm088308451 · Space group: C2/m (#12)

Basic Information

Formula
Y6BTe3S2
Alex-ID
agm088308451
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.80
ų
Cell a
7.0273
Å
Cell b
7.0273
Å
Cell c
7.3849
Å
α angle
80.90
°
β angle
99.10
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6BTe3S2
Y
6.00 · 50.0%
B
1.00 · 8.3%
Te
3.00 · 25.0%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-1.5641
eV/atom
Corrected total energy
-81.9051
eV
Raw total energy
-80.5781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Y6BTe5 Y6BS5

Computed at

2025-03-14 10:15:19

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: agm088308451).

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 agm088308451
data_agm088308451
_cell_length_a     7.02732
_cell_length_b     7.02732
_cell_length_c     7.38493
_cell_angle_alpha  80.89879
_cell_angle_beta   99.10121
_cell_angle_gamma  60.05360
_cell_volume       299.80015
_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
  Y1 Y 0.62133 0.06759 0.29707 1.00000
  Y2 Y 0.37867 0.93241 0.70293 1.00000
  Y3 Y 0.06759 0.62133 0.70293 1.00000
  Y4 Y 0.93241 0.37867 0.29707 1.00000
  Y5 Y 0.24042 0.75958 0.29197 1.00000
  Y6 Y 0.75958 0.24042 0.70803 1.00000
  B1 B 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.82662 0.82662 0.00000 1.00000
  Te2 Te 0.17338 0.17338 0.00000 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  S1 S 0.66557 0.66557 0.50000 1.00000
  S2 S 0.33443 0.33443 0.50000 1.00000
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