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Dy3(TeS)2

Alexandria ALEX

Alex-ID: agm010091986 · Space group: C2/m (#12)

Basic Information

Formula
Dy3(TeS)2
Alex-ID
agm010091986
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.18
ų
Cell a
7.4361
Å
Cell b
7.4361
Å
Cell c
7.0363
Å
α angle
73.67
°
β angle
73.67
°
γ angle
32.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(TeS)2
Dy
3.00 · 42.9%
Te
2.00 · 28.6%
S
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-1.9245
eV/atom
Corrected total energy
-41.8206
eV
Raw total energy
-40.4937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_157_spg12

Decomposition

Dy5S6 Dy2Te3

Computed at

2024-05-10 16:42:42.745254

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: agm010091986).

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 agm010091986
data_agm010091986
_cell_length_a     7.43609
_cell_length_b     7.43609
_cell_length_c     7.03632
_cell_angle_alpha  73.66636
_cell_angle_beta   73.66636
_cell_angle_gamma  32.92498
_cell_volume       202.18114
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.25181 0.25181 0.26452 1.00000
  Dy3 Dy 0.74819 0.74819 0.73548 1.00000
  Te1 Te 0.39157 0.39157 0.82439 1.00000
  Te2 Te 0.60843 0.60843 0.17561 1.00000
  S1 S 0.14583 0.14583 0.65178 1.00000
  S2 S 0.85417 0.85417 0.34822 1.00000
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