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Pr4Nd8Sm3

Alexandria ALEX

Alex-ID: agm005706488 · Space group: R-3m (#166)

Basic Information

Formula
Pr4Nd8Sm3
Alex-ID
agm005706488
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
537.60
ų
Cell a
7.1333
Å
Cell b
7.1333
Å
Cell c
12.8761
Å
α angle
73.92
°
β angle
73.92
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Nd8Sm3
Pr
4.00 · 26.7%
Nd
8.00 · 53.3%
Sm
3.00 · 20.0%

Energy & Stability

Energy above hull
0.1211
eV/atom
Formation energy
0.1199
eV/atom
Corrected total energy
-69.6867
eV
Raw total energy
-69.6867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.4744
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

PrNd2 Nd PrSm4

Computed at

2023-06-29 18:40:57.772885

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: agm005706488).

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 agm005706488
data_agm005706488
_cell_length_a     7.13331
_cell_length_b     7.13331
_cell_length_c     12.87605
_cell_angle_alpha  73.91765
_cell_angle_beta   73.91766
_cell_angle_gamma  59.99990
_cell_volume       537.59665
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.33611 0.33611 0.99165 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Pr4 Pr 0.66389 0.66389 0.00835 1.00000
  Nd1 Nd 0.24615 0.24615 0.26156 1.00000
  Nd2 Nd 0.24738 0.75008 0.25248 1.00000
  Nd3 Nd 0.75007 0.75007 0.25248 1.00000
  Nd4 Nd 0.75008 0.24738 0.25248 1.00000
  Nd5 Nd 0.75385 0.75385 0.73844 1.00000
  Nd6 Nd 0.75262 0.24992 0.74752 1.00000
  Nd7 Nd 0.24993 0.24993 0.74752 1.00000
  Nd8 Nd 0.24992 0.75262 0.74752 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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