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Dy2TlS4

Alexandria ALEX

Alex-ID: agm003459010 · Space group: Fd-3m (#227)

Basic Information

Formula
Dy2TlS4
Alex-ID
agm003459010
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
388.22
ų
Cell a
8.1889
Å
Cell b
8.1889
Å
Cell c
8.1872
Å
α angle
119.99
°
β angle
119.99
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2TlS4
Dy
4.00 · 28.6%
Tl
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
-1.9002
eV/atom
Corrected total energy
-82.7700
eV
Raw total energy
-77.4623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
5.4000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

Dy10S19 TlS11 DyTlS2

Computed at

2022-02-19 22:57:22.180443

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: agm003459010).

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 agm003459010
data_agm003459010
_cell_length_a     8.18890
_cell_length_b     8.18886
_cell_length_c     8.18716
_cell_angle_alpha  119.98870
_cell_angle_beta   119.99218
_cell_angle_gamma  90.03168
_cell_volume       388.21529
_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 0.62501 0.37499 0.74999 1.00000
  Dy2 Dy 0.62501 0.87502 0.25001 1.00000
  Dy3 Dy 0.62501 0.37499 0.25001 1.00000
  Dy4 Dy 0.12498 0.37499 0.74999 1.00000
  Tl1 Tl 0.25005 0.75001 0.50000 1.00000
  Tl2 Tl 0.99995 0.99999 0.00000 1.00000
  S1 S 0.86161 0.13828 0.27630 1.00000
  S2 S 0.38837 0.61174 0.22374 1.00000
  S3 S 0.86200 0.58532 0.72369 1.00000
  S4 S 0.86173 0.13835 0.72370 1.00000
  S5 S 0.41465 0.13801 0.27631 1.00000
  S6 S 0.38798 0.16462 0.77627 1.00000
  S7 S 0.38825 0.61166 0.77626 1.00000
  S8 S 0.83540 0.61201 0.22372 1.00000
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