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Pr5Nd2Sm5

Alexandria ALEX

Alex-ID: agm005648942 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Nd2Sm5
Alex-ID
agm005648942
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
421.10
ų
Cell a
5.1915
Å
Cell b
8.2198
Å
Cell c
11.0289
Å
α angle
72.69
°
β angle
76.39
°
γ angle
71.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Nd2Sm5
Pr
5.00 · 41.7%
Nd
2.00 · 16.7%
Sm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
0.0182
eV/atom
Corrected total energy
-56.8633
eV
Raw total energy
-56.8633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
19.1541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

PrNd2 Pr PrSm4

Computed at

2023-06-19 05:48:10.444347

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: agm005648942).

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 agm005648942
data_agm005648942
_cell_length_a     5.19153
_cell_length_b     8.21983
_cell_length_c     11.02889
_cell_angle_alpha  72.68878
_cell_angle_beta   76.38713
_cell_angle_gamma  71.59132
_cell_volume       421.10397
_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 0.83440 0.83204 0.49917 1.00000
  Pr2 Pr 0.24981 0.74904 0.75134 1.00000
  Pr3 Pr 0.75019 0.25096 0.24866 1.00000
  Pr4 Pr 0.16560 0.16796 0.50083 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.91689 0.41533 0.75089 1.00000
  Nd2 Nd 0.08311 0.58467 0.24911 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.33307 0.33368 0.00017 1.00000
  Sm3 Sm 0.41726 0.91622 0.24925 1.00000
  Sm4 Sm 0.58274 0.08378 0.75075 1.00000
  Sm5 Sm 0.66693 0.66632 0.99983 1.00000
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