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PrNd5Sm8

Alexandria ALEX

Alex-ID: agm006111789 · Space group: I-4 (#82)

Basic Information

Formula
PrNd5Sm8
Alex-ID
agm006111789
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
492.01
ų
Cell a
8.6227
Å
Cell b
8.6242
Å
Cell c
8.6227
Å
α angle
111.41
°
β angle
105.63
°
γ angle
111.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd5Sm8
Pr
1.00 · 7.1%
Nd
5.00 · 35.7%
Sm
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2297
eV/atom
Formation energy
0.2281
eV/atom
Corrected total energy
-63.2410
eV
Raw total energy
-63.2410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
20.5136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Nd3Sm5 Nd PrSm4

Computed at

2023-08-11 06:14:14.118325

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: agm006111789).

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 agm006111789
data_agm006111789
_cell_length_a     8.62273
_cell_length_b     8.62416
_cell_length_c     8.62275
_cell_angle_alpha  111.41189
_cell_angle_beta   105.63317
_cell_angle_gamma  111.42780
_cell_volume       492.01289
_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 0.25001 0.50000 0.75002 1.00000
  Nd1 Nd 0.03465 0.31911 0.13719 1.00000
  Nd2 Nd 0.86280 0.89743 0.18182 1.00000
  Nd3 Nd 0.81808 0.68089 0.71554 1.00000
  Nd4 Nd 0.50001 0.00000 0.50001 1.00000
  Nd5 Nd 0.28439 0.10257 0.96538 1.00000
  Sm1 Sm 0.17296 0.73803 0.07462 1.00000
  Sm2 Sm 0.92543 0.09823 0.66330 1.00000
  Sm3 Sm 0.71985 0.25126 0.32458 1.00000
  Sm4 Sm 0.67542 0.39523 0.92665 1.00000
  Sm5 Sm 0.53142 0.60477 0.28018 1.00000
  Sm6 Sm 0.56507 0.90177 0.82719 1.00000
  Sm7 Sm 0.33659 0.26197 0.43493 1.00000
  Sm8 Sm 0.07332 0.74874 0.46859 1.00000
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