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Pr12Nd7Sc

Alexandria ALEX

Alex-ID: agm005778532 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pr12Nd7Sc
Alex-ID
agm005778532
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
731.54
ų
Cell a
6.9365
Å
Cell b
11.2749
Å
Cell c
11.2749
Å
α angle
64.09
°
β angle
78.17
°
γ angle
101.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr12Nd7Sc
Pr
12.00 · 60.0%
Nd
7.00 · 35.0%
Sc
1.00 · 5.0%

Energy & Stability

Energy above hull
0.2545
eV/atom
Formation energy
0.2543
eV/atom
Corrected total energy
-92.0591
eV
Raw total energy
-92.0591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
25.7830
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB7C12_97_spg148

Decomposition

Pr PrNd2 Sc

Computed at

2023-07-16 09:14:17.319642

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: agm005778532).

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 agm005778532
data_agm005778532
_cell_length_a     6.93649
_cell_length_b     11.27487
_cell_length_c     11.27492
_cell_angle_alpha  64.09302
_cell_angle_beta   78.16702
_cell_angle_gamma  101.83541
_cell_volume       731.53501
_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 0.72666 0.47596 0.07180 1.00000
  Pr2 Pr 0.20157 0.92825 0.54772 1.00000
  Pr3 Pr 0.29734 0.21108 0.21452 1.00000
  Pr4 Pr 0.48805 0.78547 0.42561 1.00000
  Pr5 Pr 0.74930 0.54772 0.52402 1.00000
  Pr6 Pr 0.91373 0.42563 0.78892 1.00000
  Pr7 Pr 0.08627 0.57437 0.21108 1.00000
  Pr8 Pr 0.25070 0.45228 0.47598 1.00000
  Pr9 Pr 0.51195 0.21453 0.57439 1.00000
  Pr10 Pr 0.70266 0.78892 0.78548 1.00000
  Pr11 Pr 0.79843 0.07175 0.45228 1.00000
  Pr12 Pr 0.27334 0.52404 0.92820 1.00000
  Nd1 Nd 0.79698 0.15876 0.13912 1.00000
  Nd2 Nd 0.06383 0.86087 0.29788 1.00000
  Nd3 Nd 0.36178 0.29787 0.84123 1.00000
  Nd4 Nd 0.50000 0.00000 0.00000 1.00000
  Nd5 Nd 0.63822 0.70213 0.15877 1.00000
  Nd6 Nd 0.93617 0.13913 0.70212 1.00000
  Nd7 Nd 0.20302 0.84124 0.86088 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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