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Dy3Tm(TlS2)4

Alexandria ALEX

Alex-ID: agm004728792 · Space group: R-3m (#166)

Basic Information

Formula
Dy3Tm(TlS2)4
Alex-ID
agm004728792
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
420.59
ų
Cell a
8.0337
Å
Cell b
8.8400
Å
Cell c
8.0348
Å
α angle
117.05
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Tm(TlS2)4
Dy
3.00 · 18.8%
Tm
1.00 · 6.3%
Tl
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-1.8210
eV/atom
Corrected total energy
-89.9034
eV
Raw total energy
-84.5957
eV

Electronic Structure

Indirect band gap
1.4538
eV
Direct band gap
1.7260
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Dy2Tm(TlS2)3 DyTlS2

Computed at

2023-02-12 06:12:57.545722

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: agm004728792).

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 agm004728792
data_agm004728792
_cell_length_a     8.03374
_cell_length_b     8.84001
_cell_length_c     8.03479
_cell_angle_alpha  117.04761
_cell_angle_beta   119.99567
_cell_angle_gamma  90.00000
_cell_volume       420.59043
_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 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.00000 0.00000 0.50000 1.00000
  S1 S 0.23076 0.69665 0.96604 1.00000
  S2 S 0.23076 0.69666 0.46152 1.00000
  S3 S 0.26729 0.30204 0.53459 1.00000
  S4 S 0.73527 0.69665 0.96604 1.00000
  S5 S 0.26473 0.30335 0.03396 1.00000
  S6 S 0.73271 0.69796 0.46541 1.00000
  S7 S 0.76924 0.30334 0.53848 1.00000
  S8 S 0.76924 0.30335 0.03396 1.00000
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