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Dy6PS5

Alexandria ALEX

Alex-ID: agm033588797 · Space group: C2/m (#12)

Basic Information

Formula
Dy6PS5
Alex-ID
agm033588797
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.45
ų
Cell a
8.7797
Å
Cell b
8.7797
Å
Cell c
7.8492
Å
α angle
76.95
°
β angle
103.05
°
γ angle
154.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6PS5
Dy
6.00 · 50.0%
P
1.00 · 8.3%
S
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-2.2369
eV/atom
Corrected total energy
-80.5119
eV
Raw total energy
-77.1946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Dy6PS5

Computed at

2025-01-06 21:40:21

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: agm033588797).

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 agm033588797
data_agm033588797
_cell_length_a     8.77974
_cell_length_b     8.77974
_cell_length_c     7.84920
_cell_angle_alpha  76.94934
_cell_angle_beta   103.05066
_cell_angle_gamma  154.16992
_cell_volume       256.44853
_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 0.66355 0.33645 0.08343 1.00000
  Dy2 Dy 0.33376 0.66624 0.41880 1.00000
  Dy3 Dy 0.33645 0.66355 0.91657 1.00000
  Dy4 Dy 0.99917 0.00083 0.75560 1.00000
  Dy5 Dy 0.00083 0.99917 0.24440 1.00000
  Dy6 Dy 0.66624 0.33376 0.58120 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  S1 S 0.16798 0.83202 0.33453 1.00000
  S2 S 0.83202 0.16798 0.66547 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
  S4 S 0.16748 0.83252 0.83289 1.00000
  S5 S 0.83252 0.16748 0.16711 1.00000
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