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Pr5Nd5Sm2

Alexandria ALEX

Alex-ID: agm005646200 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Nd5Sm2
Alex-ID
agm005646200
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
425.90
ų
Cell a
5.2132
Å
Cell b
8.2482
Å
Cell c
11.0731
Å
α angle
72.64
°
β angle
76.38
°
γ angle
71.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Nd5Sm2
Pr
5.00 · 41.7%
Nd
5.00 · 41.7%
Sm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
0.0176
eV/atom
Corrected total energy
-57.0176
eV
Raw total energy
-57.0176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
19.9946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

PrNd2 Pr PrSm4

Computed at

2023-06-19 05:50:42.471719

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: agm005646200).

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 agm005646200
data_agm005646200
_cell_length_a     5.21322
_cell_length_b     8.24823
_cell_length_c     11.07310
_cell_angle_alpha  72.64409
_cell_angle_beta   76.38480
_cell_angle_gamma  71.57757
_cell_volume       425.90405
_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 0.83438 0.83174 0.49951 1.00000
  Pr2 Pr 0.25077 0.74839 0.75008 1.00000
  Pr3 Pr 0.74923 0.25161 0.24992 1.00000
  Pr4 Pr 0.16562 0.16826 0.50049 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.33307 0.33394 0.99993 1.00000
  Nd3 Nd 0.41758 0.91538 0.24947 1.00000
  Nd4 Nd 0.58242 0.08462 0.75053 1.00000
  Nd5 Nd 0.66693 0.66606 0.00007 1.00000
  Sm1 Sm 0.91665 0.41609 0.75060 1.00000
  Sm2 Sm 0.08335 0.58391 0.24940 1.00000
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