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Pr2Nd12Sm5

Alexandria ALEX

Alex-ID: agm003372272 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nd12Sm5
Alex-ID
agm003372272
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
674.16
ų
Cell a
9.4289
Å
Cell b
12.6327
Å
Cell c
8.9093
Å
α angle
132.54
°
β angle
90.00
°
γ angle
111.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd12Sm5
Pr
2.00 · 10.5%
Nd
12.00 · 63.2%
Sm
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1277
eV/atom
Formation energy
0.1263
eV/atom
Corrected total energy
-88.0536
eV
Raw total energy
-88.0536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.0162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

PrNd2 Nd PrSm4

Computed at

2022-02-07 11:56:04.676324

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: agm003372272).

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 agm003372272
data_agm003372272
_cell_length_a     9.42891
_cell_length_b     12.63265
_cell_length_c     8.90925
_cell_angle_alpha  132.54165
_cell_angle_beta   90.00000
_cell_angle_gamma  111.91285
_cell_volume       674.15713
_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 0.67066 0.00000 0.00000 1.00000
  Pr2 Pr 0.32934 1.00000 1.00000 1.00000
  Nd1 Nd 0.07349 0.14698 0.26825 1.00000
  Nd2 Nd 0.03146 0.70243 0.94340 1.00000
  Nd3 Nd 0.67097 0.70243 0.94340 1.00000
  Nd4 Nd 0.17253 0.73774 0.41704 1.00000
  Nd5 Nd 0.56522 0.73774 0.41704 1.00000
  Nd6 Nd 0.55912 0.11823 0.77319 1.00000
  Nd7 Nd 0.44088 0.88177 0.22681 1.00000
  Nd8 Nd 0.82747 0.26226 0.58296 1.00000
  Nd9 Nd 0.43478 0.26226 0.58296 1.00000
  Nd10 Nd 0.96854 0.29757 0.05660 1.00000
  Nd11 Nd 0.32903 0.29757 0.05660 1.00000
  Nd12 Nd 0.92651 0.85302 0.73175 1.00000
  Sm1 Sm 0.29057 0.58114 0.61608 1.00000
  Sm2 Sm 0.23175 0.46349 0.89580 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.76825 0.53651 0.10420 1.00000
  Sm5 Sm 0.70943 0.41886 0.38392 1.00000
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