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Pr8Nd4Sm3

Alexandria ALEX

Alex-ID: agm005706484 · Space group: R-3m (#166)

Basic Information

Formula
Pr8Nd4Sm3
Alex-ID
agm005706484
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
541.18
ų
Cell a
7.1555
Å
Cell b
7.1555
Å
Cell c
12.8853
Å
α angle
73.88
°
β angle
73.88
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Nd4Sm3
Pr
8.00 · 53.3%
Nd
4.00 · 26.7%
Sm
3.00 · 20.0%

Energy & Stability

Energy above hull
0.1278
eV/atom
Formation energy
0.1267
eV/atom
Corrected total energy
-69.6315
eV
Raw total energy
-69.6315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.0777
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

PrNd2 Pr PrSm4

Computed at

2023-06-29 18:45:23.584297

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: agm005706484).

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 agm005706484
data_agm005706484
_cell_length_a     7.15545
_cell_length_b     7.15545
_cell_length_c     12.88533
_cell_angle_alpha  73.87876
_cell_angle_beta   73.87876
_cell_angle_gamma  59.99996
_cell_volume       541.18377
_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 0.24632 0.24632 0.26103 1.00000
  Pr2 Pr 0.24794 0.75031 0.25145 1.00000
  Pr3 Pr 0.75030 0.75030 0.25145 1.00000
  Pr4 Pr 0.75031 0.24794 0.25145 1.00000
  Pr5 Pr 0.75368 0.75368 0.73897 1.00000
  Pr6 Pr 0.75206 0.24969 0.74855 1.00000
  Pr7 Pr 0.24970 0.24970 0.74855 1.00000
  Pr8 Pr 0.24969 0.75206 0.74855 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.33580 0.33580 0.99258 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Nd4 Nd 0.66420 0.66420 0.00742 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
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