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Pr(DySb)2

Alexandria ALEX

Alex-ID: agm003389302 · Space group: C2/c (#15)

Basic Information

Formula
Pr(DySb)2
Alex-ID
agm003389302
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
324.96
ų
Cell a
8.0018
Å
Cell b
8.0018
Å
Cell c
6.1585
Å
α angle
111.19
°
β angle
111.19
°
γ angle
98.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(DySb)2
Pr
2.00 · 20.0%
Dy
4.00 · 40.0%
Sb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3175
eV/atom
Formation energy
-0.6670
eV/atom
Corrected total energy
-51.1428
eV
Raw total energy
-51.1428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1365
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_1390_spg74

Decomposition

Dy5Sb3 Pr4Sb3 PrSb

Computed at

2022-02-11 20:37:57.855084

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: agm003389302).

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 agm003389302
data_agm003389302
_cell_length_a     8.00183
_cell_length_b     8.00183
_cell_length_c     6.15848
_cell_angle_alpha  111.18904
_cell_angle_beta   111.18904
_cell_angle_gamma  98.40669
_cell_volume       324.96148
_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 0.89660 0.60340 0.75000 1.00000
  Pr2 Pr 0.10340 0.39660 0.25000 1.00000
  Dy1 Dy 0.22647 0.91989 0.51522 1.00000
  Dy2 Dy 0.41989 0.72647 0.01522 1.00000
  Dy3 Dy 0.77353 0.08011 0.48478 1.00000
  Dy4 Dy 0.58011 0.27353 0.98478 1.00000
  Sb1 Sb 0.17798 0.32202 0.75000 1.00000
  Sb2 Sb 0.37632 0.12368 0.25000 1.00000
  Sb3 Sb 0.62368 0.87632 0.75000 1.00000
  Sb4 Sb 0.82202 0.67798 0.25000 1.00000
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