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YEr2(TlS2)3

Alexandria ALEX

Alex-ID: agm034369593 · Space group: C2/m (#12)

Basic Information

Formula
YEr2(TlS2)3
Alex-ID
agm034369593
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.17
ų
Cell a
9.6987
Å
Cell b
9.6987
Å
Cell c
8.8339
Å
α angle
69.65
°
β angle
110.35
°
γ angle
156.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr2(TlS2)3
Y
1.00 · 8.3%
Er
2.00 · 16.7%
Tl
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-1.8229
eV/atom
Corrected total energy
-69.3271
eV
Raw total energy
-65.3463
eV

Electronic Structure

Indirect band gap
1.6088
eV
Direct band gap
1.8597
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_418_spg12

Decomposition

YEr2(TlS2)3

Computed at

2025-01-19 10:19:06

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: agm034369593).

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 agm034369593
data_agm034369593
_cell_length_a     9.69865
_cell_length_b     9.69865
_cell_length_c     8.83394
_cell_angle_alpha  69.65075
_cell_angle_beta   110.34925
_cell_angle_gamma  156.14080
_cell_volume       314.16743
_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 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.83294 0.16706 0.16630 1.00000
  Er2 Er 0.16706 0.83294 0.83370 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.83322 0.16678 0.66805 1.00000
  Tl3 Tl 0.16678 0.83322 0.33195 1.00000
  S1 S 0.34405 0.65595 0.38530 1.00000
  S2 S 0.67866 0.32134 0.05292 1.00000
  S3 S 0.65595 0.34405 0.61470 1.00000
  S4 S 0.01273 0.98727 0.72289 1.00000
  S5 S 0.98727 0.01273 0.27711 1.00000
  S6 S 0.32134 0.67866 0.94708 1.00000
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