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Pr2NdSm3

Alexandria ALEX

Alex-ID: agm020045570 · Space group: Imma (#74)

Basic Information

Formula
Pr2NdSm3
Alex-ID
agm020045570
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
418.99
ų
Cell a
9.7213
Å
Cell b
9.7213
Å
Cell c
9.7213
Å
α angle
149.12
°
β angle
115.51
°
γ angle
73.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2NdSm3
Pr
4.00 · 33.3%
Nd
2.00 · 16.7%
Sm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
0.0176
eV/atom
Corrected total energy
-56.8109
eV
Raw total energy
-56.8109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
17.6525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5428_spg15

Decomposition

PrNd2 Pr PrSm4

Computed at

2025-04-15 08:15:14

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: agm020045570).

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 agm020045570
data_agm020045570
_cell_length_a     9.72133
_cell_length_b     9.72133
_cell_length_c     9.72133
_cell_angle_alpha  149.12354
_cell_angle_beta   115.51357
_cell_angle_gamma  73.20186
_cell_volume       418.98817
_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 0.41665 0.66665 0.75000 1.00000
  Pr2 Pr 0.75027 0.00027 0.75000 1.00000
  Pr3 Pr 0.58335 0.33335 0.25000 1.00000
  Pr4 Pr 0.24973 0.99973 0.25000 1.00000
  Nd1 Nd 0.08311 0.33311 0.75000 1.00000
  Nd2 Nd 0.91689 0.66689 0.25000 1.00000
  Sm1 Sm 0.16592 0.16683 0.99910 1.00000
  Sm2 Sm 0.33227 0.83317 0.49910 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Sm4 Sm 0.83408 0.83317 0.00090 1.00000
  Sm5 Sm 0.00000 0.50000 0.50000 1.00000
  Sm6 Sm 0.66773 0.16683 0.50090 1.00000
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