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Pr3Nd3Sm2

Alexandria ALEX

Alex-ID: agm010038366 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Pr3Nd3Sm2
Alex-ID
agm010038366
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
281.59
ų
Cell a
5.2050
Å
Cell b
5.1998
Å
Cell c
10.4044
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Nd3Sm2
Pr
3.00 · 37.5%
Nd
3.00 · 37.5%
Sm
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
0.0179
eV/atom
Corrected total energy
-37.9724
eV
Raw total energy
-37.9724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
13.6291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_129_spg47

Decomposition

PrNd2 Pr PrSm4

Computed at

2024-04-23 18:34:15.994278

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: agm010038366).

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 agm010038366
data_agm010038366
_cell_length_a     5.20495
_cell_length_b     5.19979
_cell_length_c     10.40440
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.59144
_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 0.50000 0.50000 0.25054 1.00000
  Pr2 Pr 0.50000 0.50000 0.74946 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Nd3 Nd 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.25052 1.00000
  Sm2 Sm 0.00000 0.00000 0.74948 1.00000
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