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DyPaS2

Alexandria ALEX

Alex-ID: agm005665659 · Space group: C2/c (#15)

Basic Information

Formula
DyPaS2
Alex-ID
agm005665659
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
334.96
ų
Cell a
6.8197
Å
Cell b
6.6905
Å
Cell c
8.7079
Å
α angle
104.71
°
β angle
105.29
°
γ angle
109.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPaS2
Dy
4.00 · 25.0%
Pa
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-2.1052
eV/atom
Corrected total energy
-123.1117
eV
Raw total energy
-117.8040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
17.1718
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2_9452_spg2

Decomposition

Dy4PaS5 DyPa2S3

Computed at

2023-07-13 14:47:36.531561

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: agm005665659).

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 agm005665659
data_agm005665659
_cell_length_a     6.81969
_cell_length_b     6.69050
_cell_length_c     8.70794
_cell_angle_alpha  104.70774
_cell_angle_beta   105.29434
_cell_angle_gamma  109.43149
_cell_volume       334.95789
_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 0.18682 0.93682 0.87364 1.00000
  Dy2 Dy 0.93838 0.68839 0.37677 1.00000
  Dy3 Dy 0.06162 0.31161 0.62323 1.00000
  Dy4 Dy 0.81318 0.06318 0.12636 1.00000
  Pa1 Pa 0.56279 0.81279 0.62558 1.00000
  Pa2 Pa 0.68754 0.43754 0.87509 1.00000
  Pa3 Pa 0.31246 0.56246 0.12491 1.00000
  Pa4 Pa 0.43721 0.18721 0.37442 1.00000
  S1 S 0.18373 0.43610 0.37496 1.00000
  S2 S 0.56378 0.31188 0.12488 1.00000
  S3 S 0.06110 0.81301 0.12488 1.00000
  S4 S 0.30876 0.06113 0.62503 1.00000
  S5 S 0.69124 0.93887 0.37497 1.00000
  S6 S 0.93890 0.18699 0.87512 1.00000
  S7 S 0.43622 0.68812 0.87512 1.00000
  S8 S 0.81627 0.56390 0.62504 1.00000
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