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PrNdDyS3

Alexandria ALEX

Alex-ID: agm005035588 · Space group: P2_1/m (#11)

Basic Information

Formula
PrNdDyS3
Alex-ID
agm005035588
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
281.44
ų
Cell a
3.9304
Å
Cell b
6.9670
Å
Cell c
10.5244
Å
α angle
102.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNdDyS3
Pr
2.00 · 16.7%
Nd
2.00 · 16.7%
Dy
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
-2.2418
eV/atom
Corrected total energy
-79.9868
eV
Raw total energy
-76.0061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0684
eV
DOS at Fermi level
6.3954
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABCD3_407_spg11

Decomposition

Pr4DyS5 PrDy4S5 PrNd2S3

Computed at

2022-07-07 08:27:18.841257

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: agm005035588).

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 agm005035588
data_agm005035588
_cell_length_a     3.93036
_cell_length_b     6.96702
_cell_length_c     10.52435
_cell_angle_alpha  102.42603
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.43657
_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 0.25000 0.34641 0.30181 1.00000
  Pr2 Pr 0.75000 0.65359 0.69819 1.00000
  Nd1 Nd 0.25000 0.12592 0.63194 1.00000
  Nd2 Nd 0.75000 0.87408 0.36806 1.00000
  Dy1 Dy 0.25000 0.76703 0.05528 1.00000
  Dy2 Dy 0.75000 0.23297 0.94472 1.00000
  S1 S 0.75000 0.05250 0.15145 1.00000
  S2 S 0.25000 0.94750 0.84855 1.00000
  S3 S 0.25000 0.71466 0.50634 1.00000
  S4 S 0.75000 0.28534 0.49366 1.00000
  S5 S 0.75000 0.54497 0.15456 1.00000
  S6 S 0.25000 0.45503 0.84544 1.00000
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