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Dy6Te3SeS2

Alexandria ALEX

Alex-ID: agm004635602 · Space group: C2/m (#12)

Basic Information

Formula
Dy6Te3SeS2
Alex-ID
agm004635602
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.05
ų
Cell a
7.1430
Å
Cell b
7.1430
Å
Cell c
7.3287
Å
α angle
99.34
°
β angle
99.34
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Te3SeS2
Dy
6.00 · 50.0%
Te
3.00 · 25.0%
Se
1.00 · 8.3%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-1.7266
eV/atom
Corrected total energy
-69.5122
eV
Raw total energy
-68.1853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
4.1671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Dy2TeS Dy2TeSe

Computed at

2022-06-29 22:12:55.292385

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: agm004635602).

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 agm004635602
data_agm004635602
_cell_length_a     7.14301
_cell_length_b     7.14301
_cell_length_c     7.32866
_cell_angle_alpha  99.33910
_cell_angle_beta   99.33910
_cell_angle_gamma  120.06783
_cell_volume       306.05401
_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 0.93103 0.58449 0.79303 1.00000
  Dy2 Dy 0.72136 0.72136 0.20371 1.00000
  Dy3 Dy 0.06897 0.41551 0.20697 1.00000
  Dy4 Dy 0.58449 0.93103 0.79303 1.00000
  Dy5 Dy 0.27864 0.27864 0.79629 1.00000
  Dy6 Dy 0.41551 0.06897 0.20697 1.00000
  Te1 Te 0.16279 0.83721 0.50000 1.00000
  Te2 Te 0.83721 0.16279 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  S1 S 0.33284 0.66716 0.00000 1.00000
  S2 S 0.66716 0.33284 0.00000 1.00000
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