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Dy3Er4TmS8

Alexandria ALEX

Alex-ID: agm050222765 · Space group: R-3m (#166)

Basic Information

Formula
Dy3Er4TmS8
Alex-ID
agm050222765
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
329.74
ų
Cell a
7.7540
Å
Cell b
7.7540
Å
Cell c
7.7540
Å
α angle
60.01
°
β angle
60.01
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Er4TmS8
Dy
3.00 · 18.8%
Er
4.00 · 25.0%
Tm
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-2.2925
eV/atom
Corrected total energy
-106.2340
eV
Raw total energy
-100.9263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_89_spg5

Decomposition

DyEr4S5 Dy2TmS3

Computed at

2025-01-19 10:13:27

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: agm050222765).

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 agm050222765
data_agm050222765
_cell_length_a     7.75399
_cell_length_b     7.75399
_cell_length_c     7.75399
_cell_angle_alpha  60.01065
_cell_angle_beta   60.01065
_cell_angle_gamma  60.01065
_cell_volume       329.73549
_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 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  S1 S 0.75364 0.24918 0.24918 1.00000
  S2 S 0.24918 0.75364 0.24918 1.00000
  S3 S 0.24858 0.24858 0.24858 1.00000
  S4 S 0.24918 0.24918 0.75364 1.00000
  S5 S 0.75082 0.75082 0.24636 1.00000
  S6 S 0.75142 0.75142 0.75142 1.00000
  S7 S 0.75082 0.24636 0.75082 1.00000
  S8 S 0.24636 0.75082 0.75082 1.00000
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