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Y2Tl3BiS6

Alexandria ALEX

Alex-ID: agm032894009 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Y2Tl3BiS6
Alex-ID
agm032894009
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.57
ų
Cell a
9.7417
Å
Cell b
9.7417
Å
Cell c
8.8579
Å
α angle
70.83
°
β angle
70.83
°
γ angle
24.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Tl3BiS6
Y
2.00 · 16.7%
Tl
3.00 · 25.0%
Bi
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-1.4667
eV/atom
Corrected total energy
-66.2711
eV
Raw total energy
-62.2904
eV

Electronic Structure

Indirect band gap
1.0779
eV
Direct band gap
1.3125
eV
DOS at Fermi level
-0.0024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

Y2Tl3BiS6

Computed at

2024-11-09 03:49:07.137433

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: agm032894009).

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 agm032894009
data_agm032894009
_cell_length_a     9.74174
_cell_length_b     9.74174
_cell_length_c     8.85785
_cell_angle_alpha  70.83026
_cell_angle_beta   70.83026
_cell_angle_gamma  24.11993
_cell_volume       323.57452
_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 0.83221 0.83221 0.33492 1.00000
  Y2 Y 0.16779 0.16779 0.66508 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.83278 0.83278 0.83119 1.00000
  Tl3 Tl 0.16722 0.16722 0.16881 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  S1 S 0.34141 0.34141 0.11556 1.00000
  S2 S 0.67806 0.67806 0.44614 1.00000
  S3 S 0.65859 0.65859 0.88444 1.00000
  S4 S 0.01334 0.01334 0.76811 1.00000
  S5 S 0.98666 0.98666 0.23189 1.00000
  S6 S 0.32194 0.32194 0.55386 1.00000
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