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Dy4TlS2

Alexandria ALEX

Alex-ID: agm045223476 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Dy4TlS2
Alex-ID
agm045223476
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
351.59
ų
Cell a
6.8578
Å
Cell b
6.8578
Å
Cell c
13.5494
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4TlS2
Dy
8.00 · 57.1%
Tl
2.00 · 14.3%
S
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4749
eV/atom
Corrected total energy
-78.7208
eV
Raw total energy
-76.0670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

Dy4TlS2

Computed at

2024-10-26 04:50:46.612852

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: agm045223476).

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 agm045223476
data_agm045223476
_cell_length_a     6.85784
_cell_length_b     6.85784
_cell_length_c     13.54936
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.51295
_cell_volume       351.58878
_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 0.76452 0.23548 0.61510 1.00000
  Dy2 Dy 0.23548 0.76452 0.38490 1.00000
  Dy3 Dy 0.23548 0.76452 0.11510 1.00000
  Dy4 Dy 0.76452 0.23548 0.88490 1.00000
  Dy5 Dy 0.07392 0.92608 0.75000 1.00000
  Dy6 Dy 0.92608 0.07392 0.25000 1.00000
  Dy7 Dy 0.50000 0.50000 0.00000 1.00000
  Dy8 Dy 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.60845 0.39155 0.25000 1.00000
  Tl2 Tl 0.39155 0.60845 0.75000 1.00000
  S1 S 0.13379 0.86621 0.94202 1.00000
  S2 S 0.86621 0.13379 0.05798 1.00000
  S3 S 0.13379 0.86621 0.55798 1.00000
  S4 S 0.86621 0.13379 0.44202 1.00000
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