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Pr2Dy3S4

Alexandria ALEX

Alex-ID: agm005689276 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Dy3S4
Alex-ID
agm005689276
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.15
ų
Cell a
3.9257
Å
Cell b
6.8022
Å
Cell c
8.9508
Å
α angle
74.79
°
β angle
77.33
°
γ angle
73.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Dy3S4
Pr
2.00 · 22.2%
Dy
3.00 · 33.3%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-2.0622
eV/atom
Corrected total energy
-58.4483
eV
Raw total energy
-55.7945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1466
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Pr4DyS5 PrDy4S5 Dy

Computed at

2023-06-29 01:53:14.679692

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: agm005689276).

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 agm005689276
data_agm005689276
_cell_length_a     3.92569
_cell_length_b     6.80219
_cell_length_c     8.95084
_cell_angle_alpha  74.79220
_cell_angle_beta   77.33254
_cell_angle_gamma  73.22817
_cell_volume       218.15189
_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
  Pr1 Pr 0.59935 0.20476 0.59654 1.00000
  Pr2 Pr 0.40065 0.79524 0.40346 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.20513 0.39518 0.19457 1.00000
  Dy3 Dy 0.79487 0.60482 0.80543 1.00000
  S1 S 0.80185 0.10733 0.28896 1.00000
  S2 S 0.19815 0.89267 0.71104 1.00000
  S3 S 0.39556 0.30215 0.90673 1.00000
  S4 S 0.60444 0.69785 0.09327 1.00000
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