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Dy3Ho3ErS8

Alexandria ALEX

Alex-ID: agm048021141 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Dy3Ho3ErS8
Alex-ID
agm048021141
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
331.80
ų
Cell a
7.7682
Å
Cell b
7.7682
Å
Cell c
7.7682
Å
α angle
60.04
°
β angle
60.04
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Ho3ErS8
Dy
3.00 · 20.0%
Ho
3.00 · 20.0%
Er
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-2.4000
eV/atom
Corrected total energy
-101.1293
eV
Raw total energy
-95.8217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Dy2(HoS2)3 Ho5S6 Dy2(ErS2)3 Dy4HoS5

Computed at

2025-01-16 07:54:43

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: agm048021141).

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 agm048021141
data_agm048021141
_cell_length_a     7.76824
_cell_length_b     7.76824
_cell_length_c     7.76824
_cell_angle_alpha  60.04315
_cell_angle_beta   60.04315
_cell_angle_gamma  60.04315
_cell_volume       331.80061
_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
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.50000 0.00000 0.00000 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  S1 S 0.24939 0.24939 0.24939 1.00000
  S2 S 0.75061 0.75061 0.75061 1.00000
  S3 S 0.75039 0.75039 0.24838 1.00000
  S4 S 0.24961 0.24961 0.75162 1.00000
  S5 S 0.24838 0.75039 0.75039 1.00000
  S6 S 0.75162 0.24961 0.24961 1.00000
  S7 S 0.75039 0.24838 0.75039 1.00000
  S8 S 0.24961 0.75162 0.24961 1.00000
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