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Dy3HoS4

Alexandria ALEX

Alex-ID: agm047798484 · Space group: P2/c (#13)

Basic Information

Formula
Dy3HoS4
Alex-ID
agm047798484
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
335.20
ų
Cell a
6.7808
Å
Cell b
7.7311
Å
Cell c
6.7795
Å
α angle
90.00
°
β angle
109.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3HoS4
Dy
6.00 · 37.5%
Ho
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-2.3223
eV/atom
Corrected total energy
-106.9556
eV
Raw total energy
-101.6479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
6.8231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1270_spg13

Decomposition

Dy4HoS5 DyHo4S5

Computed at

2025-01-16 06:54:51

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: agm047798484).

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 agm047798484
data_agm047798484
_cell_length_a     6.78078
_cell_length_b     7.73107
_cell_length_c     6.77951
_cell_angle_alpha  90.00000
_cell_angle_beta   109.41193
_cell_angle_gamma  90.00000
_cell_volume       335.19699
_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 0.62470 0.25000 1.00000
  Dy2 Dy 0.50000 0.37530 0.75000 1.00000
  Dy3 Dy 0.00000 0.37544 0.25000 1.00000
  Dy4 Dy 0.00000 0.87473 0.25000 1.00000
  Dy5 Dy 0.00000 0.62456 0.75000 1.00000
  Dy6 Dy 0.00000 0.12527 0.75000 1.00000
  Ho1 Ho 0.50000 0.12516 0.25000 1.00000
  Ho2 Ho 0.50000 0.87484 0.75000 1.00000
  S1 S 0.74930 0.37419 0.49925 1.00000
  S2 S 0.74869 0.12434 0.00008 1.00000
  S3 S 0.74930 0.62581 0.99925 1.00000
  S4 S 0.74869 0.87566 0.50008 1.00000
  S5 S 0.25131 0.12434 0.49992 1.00000
  S6 S 0.25070 0.37419 0.00075 1.00000
  S7 S 0.25131 0.87566 0.99992 1.00000
  S8 S 0.25070 0.62581 0.50075 1.00000
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