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Dy3Y(TmS2)4

Alexandria ALEX

Alex-ID: agm089853301 · Space group: R-3m (#166)

Basic Information

Formula
Dy3Y(TmS2)4
Alex-ID
agm089853301
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
329.38
ų
Cell a
7.7492
Å
Cell b
7.7492
Å
Cell c
7.7492
Å
α angle
60.05
°
β angle
60.05
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Y(TmS2)4
Dy
3.00 · 18.8%
Y
1.00 · 6.3%
Tm
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-2.2903
eV/atom
Corrected total energy
-107.8254
eV
Raw total energy
-102.5177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7984
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

DyTm4S5 YTm2S3 Dy2TmS3

Computed at

2025-03-24 11:57:53

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: agm089853301).

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 agm089853301
data_agm089853301
_cell_length_a     7.74915
_cell_length_b     7.74915
_cell_length_c     7.74915
_cell_angle_alpha  60.04604
_cell_angle_beta   60.04604
_cell_angle_gamma  60.04604
_cell_volume       329.38265
_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 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Tm4 Tm 0.50000 0.50000 0.50000 1.00000
  S1 S 0.74290 0.25264 0.25264 1.00000
  S2 S 0.25710 0.74736 0.74736 1.00000
  S3 S 0.25264 0.25264 0.74290 1.00000
  S4 S 0.74736 0.74736 0.25710 1.00000
  S5 S 0.25264 0.74290 0.25264 1.00000
  S6 S 0.74736 0.25710 0.74736 1.00000
  S7 S 0.25222 0.25222 0.25222 1.00000
  S8 S 0.74778 0.74778 0.74778 1.00000
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