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Pr3(Nd4Sm)2

Alexandria ALEX

Alex-ID: agm005608657 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(Nd4Sm)2
Alex-ID
agm005608657
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
463.19
ų
Cell a
6.2855
Å
Cell b
11.9741
Å
Cell c
8.9882
Å
α angle
131.77
°
β angle
72.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(Nd4Sm)2
Pr
3.00 · 23.1%
Nd
8.00 · 61.5%
Sm
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1519
eV/atom
Formation energy
0.1510
eV/atom
Corrected total energy
-60.0155
eV
Raw total energy
-60.0155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_185_spg12

Decomposition

PrNd2 Nd PrSm4

Computed at

2023-06-16 06:29:49.604493

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: agm005608657).

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 agm005608657
data_agm005608657
_cell_length_a     6.28554
_cell_length_b     11.97407
_cell_length_c     8.98817
_cell_angle_alpha  131.76693
_cell_angle_beta   72.79469
_cell_angle_gamma  90.00000
_cell_volume       463.18621
_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 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.24175 0.00000 1.00000
  Pr3 Pr 1.00000 0.75825 1.00000 1.00000
  Nd1 Nd 0.78329 0.44413 0.88827 1.00000
  Nd2 Nd 0.21671 0.55587 0.11173 1.00000
  Nd3 Nd 0.05034 0.84441 0.68882 1.00000
  Nd4 Nd 0.94966 0.15559 0.31118 1.00000
  Nd5 Nd 0.32438 0.91787 0.34761 1.00000
  Nd6 Nd 0.32438 0.42974 0.34761 1.00000
  Nd7 Nd 0.67562 0.57026 0.65239 1.00000
  Nd8 Nd 0.67562 0.08213 0.65239 1.00000
  Sm1 Sm 0.64626 0.71067 0.42133 1.00000
  Sm2 Sm 0.35374 0.28933 0.57867 1.00000
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