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Pr3Nd2Sm

Alexandria ALEX

Alex-ID: agm024665589 · Space group: Cmcm (#63)

Basic Information

Formula
Pr3Nd2Sm
Alex-ID
agm024665589
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
425.91
ų
Cell a
9.7833
Å
Cell b
9.7833
Å
Cell c
11.9986
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Nd2Sm
Pr
6.00 · 50.0%
Nd
4.00 · 33.3%
Sm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
0.0032
eV/atom
Corrected total energy
-57.2020
eV
Raw total energy
-57.2020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
15.4897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_230_spg63

Decomposition

PrNd2 Pr PrSm4

Computed at

2025-01-06 22:01:06

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: agm024665589).

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 agm024665589
data_agm024665589
_cell_length_a     9.78334
_cell_length_b     9.78334
_cell_length_c     11.99856
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.23105
_cell_volume       425.91106
_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 0.33378 0.66622 0.49918 1.00000
  Pr2 Pr 0.66622 0.33378 0.50082 1.00000
  Pr3 Pr 0.66622 0.33378 0.99918 1.00000
  Pr4 Pr 0.33378 0.66622 0.00082 1.00000
  Pr5 Pr 0.88943 0.11057 0.75000 1.00000
  Pr6 Pr 0.11057 0.88943 0.25000 1.00000
  Nd1 Nd 0.22152 0.77848 0.75000 1.00000
  Nd2 Nd 0.77848 0.22152 0.25000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.55550 0.44450 0.75000 1.00000
  Sm2 Sm 0.44450 0.55550 0.25000 1.00000
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