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Pr4Nd3Sm

Alexandria ALEX

Alex-ID: agm005911368 · Space group: Pmna (#53)

Basic Information

Formula
Pr4Nd3Sm
Alex-ID
agm005911368
Elements
3
Sites
16
Space group
Pmna (#53)
Crystal system
orthorhombic
Volume
569.01
ų
Cell a
7.3788
Å
Cell b
7.3778
Å
Cell c
10.4522
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Nd3Sm
Pr
8.00 · 50.0%
Nd
6.00 · 37.5%
Sm
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
0.0173
eV/atom
Corrected total energy
-76.0767
eV
Raw total energy
-76.0767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
26.5437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_374_spg31

Decomposition

PrNd2 Pr PrSm4

Computed at

2023-10-03 16:47:41.876743

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: agm005911368).

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 agm005911368
data_agm005911368
_cell_length_a     7.37882
_cell_length_b     7.37781
_cell_length_c     10.45217
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       569.01181
_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 0.00013 0.81087 0.00000 1.00000
  Pr2 Pr 0.50027 0.31039 0.00000 1.00000
  Pr3 Pr 0.74912 0.06058 0.74975 1.00000
  Pr4 Pr 0.25088 0.56058 0.75025 1.00000
  Pr5 Pr 0.49973 0.81039 0.50000 1.00000
  Pr6 Pr 0.99987 0.31087 0.50000 1.00000
  Pr7 Pr 0.25088 0.56058 0.24975 1.00000
  Pr8 Pr 0.74912 0.06058 0.25025 1.00000
  Nd1 Nd 0.00007 0.31043 0.00000 1.00000
  Nd2 Nd 0.25075 0.06055 0.74987 1.00000
  Nd3 Nd 0.74925 0.56055 0.75013 1.00000
  Nd4 Nd 0.99993 0.81043 0.50000 1.00000
  Nd5 Nd 0.74925 0.56055 0.24987 1.00000
  Nd6 Nd 0.25075 0.06055 0.25013 1.00000
  Sm1 Sm 0.50025 0.81079 0.00000 1.00000
  Sm2 Sm 0.49975 0.31079 0.50000 1.00000
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