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Pr2Nd4Sm

Alexandria ALEX

Alex-ID: agm038726299 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Pr2Nd4Sm
Alex-ID
agm038726299
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
249.87
ų
Cell a
20.7040
Å
Cell b
20.7040
Å
Cell c
20.7040
Å
α angle
10.37
°
β angle
10.37
°
γ angle
10.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd4Sm
Pr
2.00 · 28.6%
Nd
4.00 · 57.1%
Sm
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
0.0467
eV/atom
Corrected total energy
-33.0540
eV
Raw total energy
-33.0540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3153
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

AB2C4_430_spg160

Decomposition

PrNd2 Nd PrSm4

Computed at

2025-06-26 18:02:11

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: agm038726299).

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 agm038726299
data_agm038726299
_cell_length_a     20.70403
_cell_length_b     20.70403
_cell_length_c     20.70403
_cell_angle_alpha  10.37331
_cell_angle_beta   10.37331
_cell_angle_gamma  10.37331
_cell_volume       249.87262
_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 0.23871 0.23871 0.23871 1.00000
  Pr2 Pr 0.14330 0.14330 0.14330 1.00000
  Nd1 Nd 0.42795 0.42795 0.42795 1.00000
  Nd2 Nd 0.52421 0.52421 0.52421 1.00000
  Nd3 Nd 0.33388 0.33388 0.33388 1.00000
  Nd4 Nd 0.95317 0.95317 0.95317 1.00000
  Sm1 Sm 0.04774 0.04774 0.04774 1.00000
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