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Dy8Ga3Te3S

Alexandria ALEX

Alex-ID: agm004693282 · Space group: R-3m (#166)

Basic Information

Formula
Dy8Ga3Te3S
Alex-ID
agm004693282
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
422.82
ų
Cell a
8.2465
Å
Cell b
8.2608
Å
Cell c
8.6133
Å
α angle
118.77
°
β angle
90.00
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8Ga3Te3S
Dy
8.00 · 53.3%
Ga
3.00 · 20.0%
Te
3.00 · 20.0%
S
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1319
eV/atom
Formation energy
-0.9973
eV/atom
Corrected total energy
-74.4298
eV
Raw total energy
-73.7663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2785
Total magnetisation
-0.0062
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Dy2GaTe Dy2TeS Dy5(GaTe)2 Dy2GaS

Computed at

2022-07-03 09:19:52.877610

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: agm004693282).

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 agm004693282
data_agm004693282
_cell_length_a     8.24645
_cell_length_b     8.26076
_cell_length_c     8.61326
_cell_angle_alpha  118.76567
_cell_angle_beta   90.00000
_cell_angle_gamma  119.94274
_cell_volume       422.82157
_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 0.25589 0.51178 0.26759 1.00000
  Dy2 Dy 0.74411 0.48822 0.73241 1.00000
  Dy3 Dy 0.75928 0.51857 0.27625 1.00000
  Dy4 Dy 0.24072 0.48143 0.72375 1.00000
  Dy5 Dy 0.75875 0.01723 0.27605 1.00000
  Dy6 Dy 0.24125 0.98277 0.72395 1.00000
  Dy7 Dy 0.25848 0.01723 0.27605 1.00000
  Dy8 Dy 0.74152 0.98277 0.72395 1.00000
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  Ga3 Ga 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.00000 0.50000 0.00000 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
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