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Dy2YHoS4

Alexandria ALEX

Alex-ID: agm033436444 · Space group: Imma (#74)

Basic Information

Formula
Dy2YHoS4
Alex-ID
agm033436444
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
336.55
ų
Cell a
7.8079
Å
Cell b
7.8079
Å
Cell c
7.8079
Å
α angle
120.02
°
β angle
119.98
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2YHoS4
Dy
4.00 · 25.0%
Y
2.00 · 12.5%
Ho
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-2.3160
eV/atom
Corrected total energy
-110.5736
eV
Raw total energy
-105.2659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
9.2777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

DyY4S5 Dy4HoS5 DyHo4S5

Computed at

2025-03-02 03:57:00

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: agm033436444).

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 agm033436444
data_agm033436444
_cell_length_a     7.80786
_cell_length_b     7.80786
_cell_length_c     7.80786
_cell_angle_alpha  120.02385
_cell_angle_beta   119.98384
_cell_angle_gamma  89.99334
_cell_volume       336.55478
_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 0.00000 0.00000 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  S1 S 0.75041 0.74897 0.49856 1.00000
  S2 S 0.75041 0.25186 0.00145 1.00000
  S3 S 0.24959 0.74814 0.99855 1.00000
  S4 S 0.24959 0.25103 0.50145 1.00000
  S5 S 0.75157 0.25072 0.50085 1.00000
  S6 S 0.24987 0.25072 0.99915 1.00000
  S7 S 0.75013 0.74928 0.00085 1.00000
  S8 S 0.24843 0.74928 0.49915 1.00000
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