Navigation

HEAS Data Platform · Materials Science Database

Dy2Y(HoS2)3

Alexandria ALEX

Alex-ID: agm032196564 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Y(HoS2)3
Alex-ID
agm032196564
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.91
ų
Cell a
8.7057
Å
Cell b
8.7057
Å
Cell c
7.7966
Å
α angle
77.06
°
β angle
102.94
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Y(HoS2)3
Dy
2.00 · 16.7%
Y
1.00 · 8.3%
Ho
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-2.3187
eV/atom
Corrected total energy
-81.9953
eV
Raw total energy
-78.0145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
5.5598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_498_spg12

Decomposition

DyY4S5 Dy4HoS5 DyHo4S5

Computed at

2024-12-04 15:32:48

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: agm032196564).

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 agm032196564
data_agm032196564
_cell_length_a     8.70571
_cell_length_b     8.70571
_cell_length_c     7.79664
_cell_angle_alpha  77.06465
_cell_angle_beta   102.93535
_cell_angle_gamma  154.13261
_cell_volume       250.91271
_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 0.16629 0.83371 0.33358 1.00000
  Dy2 Dy 0.83371 0.16629 0.66642 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.83312 0.16688 0.16712 1.00000
  Ho3 Ho 0.16688 0.83312 0.83288 1.00000
  S1 S 0.66711 0.33289 0.58491 1.00000
  S2 S 0.33346 0.66654 0.91818 1.00000
  S3 S 0.33289 0.66711 0.41509 1.00000
  S4 S 0.00080 0.99920 0.75262 1.00000
  S5 S 0.99920 0.00080 0.24738 1.00000
  S6 S 0.66654 0.33346 0.08182 1.00000
Get direct link