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DyTm3(TlS2)4

Alexandria ALEX

Alex-ID: agm044281558 · Space group: R-3m (#166)

Basic Information

Formula
DyTm3(TlS2)4
Alex-ID
agm044281558
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
414.87
ų
Cell a
8.8235
Å
Cell b
8.8235
Å
Cell c
8.8235
Å
α angle
53.76
°
β angle
53.76
°
γ angle
53.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTm3(TlS2)4
Dy
1.00 · 6.3%
Tm
3.00 · 18.8%
Tl
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-1.8204
eV/atom
Corrected total energy
-89.6294
eV
Raw total energy
-84.3217
eV

Electronic Structure

Indirect band gap
1.3430
eV
Direct band gap
1.7488
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

DyTm2(TlS2)3 TmTlS2

Computed at

2025-01-19 10:13:54

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: agm044281558).

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 agm044281558
data_agm044281558
_cell_length_a     8.82347
_cell_length_b     8.82347
_cell_length_c     8.82347
_cell_angle_alpha  53.75909
_cell_angle_beta   53.75909
_cell_angle_gamma  53.75909
_cell_volume       414.86958
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.50000 0.00000 0.00000 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.00000 0.00000 0.50000 1.00000
  S1 S 0.76645 0.76645 0.27101 1.00000
  S2 S 0.76645 0.27101 0.76645 1.00000
  S3 S 0.73162 0.73162 0.73162 1.00000
  S4 S 0.27101 0.76645 0.76645 1.00000
  S5 S 0.72899 0.23355 0.23355 1.00000
  S6 S 0.26838 0.26838 0.26838 1.00000
  S7 S 0.23355 0.72899 0.23355 1.00000
  S8 S 0.23355 0.23355 0.72899 1.00000
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