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Dy6Te3PtS2

Alexandria ALEX

Alex-ID: agm004598043 · Space group: C2/m (#12)

Basic Information

Formula
Dy6Te3PtS2
Alex-ID
agm004598043
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.61
ų
Cell a
4.0714
Å
Cell b
8.5554
Å
Cell c
9.4564
Å
α angle
104.71
°
β angle
102.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Te3PtS2
Dy
6.00 · 50.0%
Te
3.00 · 25.0%
Pt
1.00 · 8.3%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-1.6373
eV/atom
Corrected total energy
-71.0375
eV
Raw total energy
-69.7106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0328
eV
DOS at Fermi level
5.3193
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Dy2TeS Dy6Te5Pt DyPt

Computed at

2022-06-29 22:17:51.821732

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: agm004598043).

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 agm004598043
data_agm004598043
_cell_length_a     4.07144
_cell_length_b     8.55538
_cell_length_c     9.45645
_cell_angle_alpha  104.70956
_cell_angle_beta   102.43157
_cell_angle_gamma  90.00000
_cell_volume       310.60702
_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 0.33959 0.89161 0.67917 1.00000
  Dy2 Dy 0.67563 0.55995 0.35126 1.00000
  Dy3 Dy 0.66041 0.10839 0.32083 1.00000
  Dy4 Dy 0.00716 0.22464 0.01432 1.00000
  Dy5 Dy 0.99284 0.77536 0.98568 1.00000
  Dy6 Dy 0.32437 0.44005 0.64874 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.83170 0.16983 0.66340 1.00000
  Te3 Te 0.16830 0.83017 0.33660 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  S1 S 0.83135 0.66303 0.66270 1.00000
  S2 S 0.16865 0.33697 0.33730 1.00000
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