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DyPaS3

Alexandria ALEX

Alex-ID: agm003710192 · Space group: R32 (#155)

Basic Information

Formula
DyPaS3
Alex-ID
agm003710192
Elements
3
Sites
10
Space group
R32 (#155)
Crystal system
trigonal
Volume
258.27
ų
Cell a
6.6218
Å
Cell b
6.6218
Å
Cell c
7.8021
Å
α angle
64.89
°
β angle
64.89
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPaS3
Dy
2.00 · 20.0%
Pa
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2478
eV/atom
Formation energy
-2.0287
eV/atom
Corrected total energy
-73.2567
eV
Raw total energy
-69.2760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
8.3228
Total magnetisation
3.5759
μB

Additional Information

Prototype ID

ABC3_3_spg155

Decomposition

Pa2S3 Dy2S3

Computed at

2022-04-18 00:34:22.238078

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: agm003710192).

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 agm003710192
data_agm003710192
_cell_length_a     6.62179
_cell_length_b     6.62179
_cell_length_c     7.80206
_cell_angle_alpha  64.88976
_cell_angle_beta   64.88976
_cell_angle_gamma  60.00000
_cell_volume       258.26511
_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 0.15602 0.15602 0.53193 1.00000
  Dy2 Dy 0.84398 0.84398 0.46807 1.00000
  Pa1 Pa 0.34304 0.34304 0.97089 1.00000
  Pa2 Pa 0.65696 0.65696 0.02911 1.00000
  S1 S 0.24931 0.94535 0.25273 1.00000
  S2 S 0.94535 0.55260 0.25273 1.00000
  S3 S 0.55260 0.24931 0.25273 1.00000
  S4 S 0.75069 0.44740 0.74727 1.00000
  S5 S 0.05465 0.75069 0.74727 1.00000
  S6 S 0.44740 0.05465 0.74727 1.00000
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