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Dy(TlS)3

Alexandria ALEX

Alex-ID: agm045911298 · Space group: I4_132 (#214)

Alexandria Database API

Basic Information

Formula
Dy(TlS)3
Alex-ID
agm045911298
Elements
3
Sites
28
Space group
I4_132 (#214)
Crystal system
cubic
Volume
832.62
ų
Cell a
10.2649
Å
Cell b
10.2649
Å
Cell c
10.2649
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(TlS)3
Dy
4.00 · 14.3%
Tl
12.00 · 42.9%
S
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-1.2879
eV/atom
Corrected total energy
-132.4013
eV
Raw total energy
-124.4398
eV

Electronic Structure

Indirect band gap
1.6393
eV
Direct band gap
1.8293
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_637_spg5

Decomposition

Dy(TlS)3

Computed at

2025-01-16 06:33:25

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: agm045911298).

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 agm045911298
data_agm045911298
_cell_length_a     10.26492
_cell_length_b     10.26492
_cell_length_c     10.26492
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       832.61501
_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 0.00000 0.25000 1.00000
  Dy2 Dy 0.25000 0.50000 0.00000 1.00000
  Dy3 Dy 0.25000 0.25000 0.25000 1.00000
  Dy4 Dy 0.00000 0.25000 0.50000 1.00000
  Tl1 Tl 0.00083 0.00165 0.75083 1.00000
  Tl2 Tl 0.74917 0.75083 0.25000 1.00000
  Tl3 Tl 0.75083 0.00083 0.00165 1.00000
  Tl4 Tl 0.25000 0.00083 0.49917 1.00000
  Tl5 Tl 0.75083 0.25000 0.74917 1.00000
  Tl6 Tl 0.49917 0.25000 0.00083 1.00000
  Tl7 Tl 0.25000 0.74917 0.75083 1.00000
  Tl8 Tl 0.49835 0.49917 0.74917 1.00000
  Tl9 Tl 0.00083 0.49917 0.25000 1.00000
  Tl10 Tl 0.49917 0.74917 0.49835 1.00000
  Tl11 Tl 0.74917 0.49835 0.49917 1.00000
  Tl12 Tl 0.00165 0.75083 0.00083 1.00000
  S1 S 0.48281 0.23281 0.46562 1.00000
  S2 S 0.03438 0.26719 0.01719 1.00000
  S3 S 0.01719 0.48281 0.75000 1.00000
  S4 S 0.75000 0.01719 0.48281 1.00000
  S5 S 0.23281 0.46562 0.48281 1.00000
  S6 S 0.01719 0.03438 0.26719 1.00000
  S7 S 0.46562 0.48281 0.23281 1.00000
  S8 S 0.75000 0.23281 0.26719 1.00000
  S9 S 0.26719 0.01719 0.03438 1.00000
  S10 S 0.23281 0.26719 0.75000 1.00000
  S11 S 0.26719 0.75000 0.23281 1.00000
  S12 S 0.48281 0.75000 0.01719 1.00000
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