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Dy3Er3TmS8

Alexandria ALEX

Alex-ID: agm004697271 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Dy3Er3TmS8
Alex-ID
agm004697271
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
329.21
ų
Cell a
7.7447
Å
Cell b
7.7449
Å
Cell c
7.7566
Å
α angle
119.95
°
β angle
89.99
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Er3TmS8
Dy
3.00 · 20.0%
Er
3.00 · 20.0%
Tm
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-2.3941
eV/atom
Corrected total energy
-100.9025
eV
Raw total energy
-95.5948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Dy2(TmS2)3 Er5S6 Dy2(ErS2)3 Dy4ErS5

Computed at

2023-02-20 02:33:21.649693

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: agm004697271).

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 agm004697271
data_agm004697271
_cell_length_a     7.74472
_cell_length_b     7.74493
_cell_length_c     7.75663
_cell_angle_alpha  119.95439
_cell_angle_beta   89.99483
_cell_angle_gamma  120.00326
_cell_volume       329.21394
_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 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  S1 S 0.25121 0.50242 0.25363 1.00000
  S2 S 0.74879 0.49758 0.74637 1.00000
  S3 S 0.75092 0.50184 0.25338 1.00000
  S4 S 0.24908 0.49816 0.74662 1.00000
  S5 S 0.75094 0.00246 0.25340 1.00000
  S6 S 0.24906 0.99754 0.74660 1.00000
  S7 S 0.25153 0.00246 0.25339 1.00000
  S8 S 0.74847 0.99754 0.74661 1.00000
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