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Dy3Y(HoS3)2

Alexandria ALEX

Alex-ID: agm033224554 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Y(HoS3)2
Alex-ID
agm033224554
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.59
ų
Cell a
8.7133
Å
Cell b
8.7133
Å
Cell c
7.8027
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Y(HoS3)2
Dy
3.00 · 25.0%
Y
1.00 · 8.3%
Ho
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-2.3218
eV/atom
Corrected total energy
-82.0578
eV
Raw total energy
-78.0771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
5.5514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_406_spg12

Decomposition

DyY4S5 Dy4HoS5 DyHo4S5

Computed at

2024-12-04 15:33:25

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: agm033224554).

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 agm033224554
data_agm033224554
_cell_length_a     8.71333
_cell_length_b     8.71333
_cell_length_c     7.80267
_cell_angle_alpha  77.06769
_cell_angle_beta   102.93231
_cell_angle_gamma  154.12843
_cell_volume       251.58750
_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 0.50000 1.00000
  Dy2 Dy 0.83392 0.16608 0.16689 1.00000
  Dy3 Dy 0.16608 0.83392 0.83311 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.83354 0.16646 0.66712 1.00000
  Ho2 Ho 0.16646 0.83354 0.33288 1.00000
  S1 S 0.33279 0.66721 0.91515 1.00000
  S2 S 0.66722 0.33278 0.58211 1.00000
  S3 S 0.66721 0.33279 0.08485 1.00000
  S4 S 0.00067 0.99933 0.25110 1.00000
  S5 S 0.99933 0.00067 0.74890 1.00000
  S6 S 0.33278 0.66722 0.41789 1.00000
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