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Pr3(NdSm)2

Alexandria ALEX

Alex-ID: agm009579142 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(NdSm)2
Alex-ID
agm009579142
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.09
ų
Cell a
6.3556
Å
Cell b
6.3556
Å
Cell c
11.0737
Å
α angle
84.48
°
β angle
84.48
°
γ angle
33.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(NdSm)2
Pr
3.00 · 42.9%
Nd
2.00 · 28.6%
Sm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
0.0208
eV/atom
Corrected total energy
-33.1982
eV
Raw total energy
-33.1981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_206_spg12

Decomposition

PrNd2 Pr PrSm4

Computed at

2024-05-05 07:48:47.761790

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: agm009579142).

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 agm009579142
data_agm009579142
_cell_length_a     6.35556
_cell_length_b     6.35556
_cell_length_c     11.07372
_cell_angle_alpha  84.48447
_cell_angle_beta   84.48447
_cell_angle_gamma  33.72484
_cell_volume       247.08882
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.85722 0.85722 0.57241 1.00000
  Pr3 Pr 0.14278 0.14278 0.42759 1.00000
  Nd1 Nd 0.57217 0.57217 0.71593 1.00000
  Nd2 Nd 0.42783 0.42783 0.28407 1.00000
  Sm1 Sm 0.28619 0.28619 0.85861 1.00000
  Sm2 Sm 0.71381 0.71381 0.14139 1.00000
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