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Pr4NdDy3Sb8

Alexandria ALEX

Alex-ID: agm063058201 · Space group: R-3m (#166)

Basic Information

Formula
Pr4NdDy3Sb8
Alex-ID
agm063058201
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
512.20
ų
Cell a
8.9783
Å
Cell b
8.9783
Å
Cell c
8.9783
Å
α angle
60.04
°
β angle
60.04
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4NdDy3Sb8
Pr
4.00 · 25.0%
Nd
1.00 · 6.3%
Dy
3.00 · 18.8%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-1.1619
eV/atom
Corrected total energy
-89.2890
eV
Raw total energy
-89.2890
eV

Electronic Structure

Indirect band gap
0.0093
eV
Direct band gap
0.0093
eV
DOS at Fermi level
2.1203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

PrSb Pr3NdSb4 DySb

Computed at

2025-03-12 23:46:28

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: agm063058201).

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 agm063058201
data_agm063058201
_cell_length_a     8.97828
_cell_length_b     8.97828
_cell_length_c     8.97828
_cell_angle_alpha  60.03837
_cell_angle_beta   60.03837
_cell_angle_gamma  60.03837
_cell_volume       512.20327
_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 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.74327 0.24932 0.24932 1.00000
  Sb2 Sb 0.24932 0.74327 0.24932 1.00000
  Sb3 Sb 0.25364 0.25364 0.25364 1.00000
  Sb4 Sb 0.24932 0.24932 0.74327 1.00000
  Sb5 Sb 0.75068 0.75068 0.25673 1.00000
  Sb6 Sb 0.74636 0.74636 0.74636 1.00000
  Sb7 Sb 0.75068 0.25673 0.75068 1.00000
  Sb8 Sb 0.25673 0.75068 0.75068 1.00000
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