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Pr3(Nd2Sm)2

Alexandria ALEX

Alex-ID: agm024199910 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(Nd2Sm)2
Alex-ID
agm024199910
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.19
ų
Cell a
9.8255
Å
Cell b
9.8255
Å
Cell c
9.8728
Å
α angle
64.82
°
β angle
115.18
°
γ angle
158.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(Nd2Sm)2
Pr
3.00 · 33.3%
Nd
4.00 · 44.4%
Sm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
0.0080
eV/atom
Corrected total energy
-42.8166
eV
Raw total energy
-42.8166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_453_spg12

Decomposition

PrNd2 Pr PrSm4

Computed at

2025-03-12 23:17:39

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: agm024199910).

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 agm024199910
data_agm024199910
_cell_length_a     9.82554
_cell_length_b     9.82554
_cell_length_c     9.87277
_cell_angle_alpha  64.82166
_cell_angle_beta   115.17834
_cell_angle_gamma  158.25999
_cell_volume       318.18810
_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 0.33317 0.66683 0.50053 1.00000
  Pr2 Pr 0.66683 0.33317 0.49947 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.81502 0.18498 0.16677 1.00000
  Nd2 Nd 0.18498 0.81502 0.83323 1.00000
  Nd3 Nd 0.51798 0.48202 0.83434 1.00000
  Nd4 Nd 0.48202 0.51798 0.16566 1.00000
  Sm1 Sm 0.85127 0.14873 0.83283 1.00000
  Sm2 Sm 0.14873 0.85127 0.16717 1.00000
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