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Dy3Tm3ScS8

Alexandria ALEX

Alex-ID: agm048796906 · Space group: R-3m (#166)

Basic Information

Formula
Dy3Tm3ScS8
Alex-ID
agm048796906
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
323.15
ų
Cell a
7.6970
Å
Cell b
7.6970
Å
Cell c
7.6970
Å
α angle
60.10
°
β angle
60.10
°
γ angle
60.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Tm3ScS8
Dy
3.00 · 20.0%
Tm
3.00 · 20.0%
Sc
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-2.3768
eV/atom
Corrected total energy
-102.2282
eV
Raw total energy
-96.9206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3911
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Dy6TmS8 Dy2(TmS2)3 Dy4TmS5 ScS

Computed at

2025-01-25 07:45:05

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: agm048796906).

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 agm048796906
data_agm048796906
_cell_length_a     7.69699
_cell_length_b     7.69699
_cell_length_c     7.69699
_cell_angle_alpha  60.09682
_cell_angle_beta   60.09682
_cell_angle_gamma  60.09682
_cell_volume       323.14687
_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 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Dy3 Dy 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.00000 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  S1 S 0.24811 0.24811 0.24811 1.00000
  S2 S 0.75189 0.75189 0.75189 1.00000
  S3 S 0.75537 0.75537 0.24094 1.00000
  S4 S 0.24463 0.24463 0.75906 1.00000
  S5 S 0.24094 0.75537 0.75537 1.00000
  S6 S 0.75906 0.24463 0.24463 1.00000
  S7 S 0.75537 0.24094 0.75537 1.00000
  S8 S 0.24463 0.75906 0.24463 1.00000
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