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Pr8NdSm5

Alexandria ALEX

Alex-ID: agm003683085 · Space group: I-4 (#82)

Basic Information

Formula
Pr8NdSm5
Alex-ID
agm003683085
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
504.49
ų
Cell a
8.6950
Å
Cell b
8.6950
Å
Cell c
8.6950
Å
α angle
111.34
°
β angle
105.79
°
γ angle
111.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8NdSm5
Pr
8.00 · 57.1%
Nd
1.00 · 7.1%
Sm
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2307
eV/atom
Formation energy
0.2289
eV/atom
Corrected total energy
-63.4569
eV
Raw total energy
-63.4569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.7813
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_67_spg82

Decomposition

PrNd2 Pr PrSm4

Computed at

2022-04-10 14:50:55.680734

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: agm003683085).

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 agm003683085
data_agm003683085
_cell_length_a     8.69497
_cell_length_b     8.69497
_cell_length_c     8.69497
_cell_angle_alpha  111.34038
_cell_angle_beta   105.79429
_cell_angle_gamma  111.34038
_cell_volume       504.48661
_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 0.17173 0.73498 0.07190 1.00000
  Pr2 Pr 0.92810 0.09983 0.66308 1.00000
  Pr3 Pr 0.72373 0.25431 0.32778 1.00000
  Pr4 Pr 0.67222 0.39595 0.92653 1.00000
  Pr5 Pr 0.53058 0.60405 0.27627 1.00000
  Pr6 Pr 0.56325 0.90017 0.82827 1.00000
  Pr7 Pr 0.33692 0.26502 0.43675 1.00000
  Pr8 Pr 0.07347 0.74569 0.46942 1.00000
  Nd1 Nd 0.25000 0.50000 0.75000 1.00000
  Sm1 Sm 0.03479 0.31411 0.13420 1.00000
  Sm2 Sm 0.86580 0.90059 0.17991 1.00000
  Sm3 Sm 0.82009 0.68589 0.72068 1.00000
  Sm4 Sm 0.50000 0.00000 0.50000 1.00000
  Sm5 Sm 0.27932 0.09941 0.96521 1.00000
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