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Pr13Nd

Alexandria ALEX

Alex-ID: agm014727210 · Space group: P-1 (#2)

Basic Information

Formula
Pr13Nd
Alex-ID
agm014727210
Elements
2
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
507.00
ų
Cell a
6.4308
Å
Cell b
9.8197
Å
Cell c
9.8279
Å
α angle
115.26
°
β angle
109.18
°
γ angle
96.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr13Nd
Pr
13.00 · 92.9%
Nd
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
0.0148
eV/atom
Corrected total energy
-66.7570
eV
Raw total energy
-66.7570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
23.2808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB13_12_spg1

Decomposition

PrNd2 Pr

Computed at

2025-03-07 06:56:35

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: agm014727210).

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 agm014727210
data_agm014727210
_cell_length_a     6.43080
_cell_length_b     9.81968
_cell_length_c     9.82791
_cell_angle_alpha  115.26428
_cell_angle_beta   109.17659
_cell_angle_gamma  96.27220
_cell_volume       507.00177
_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 0.92879 0.78634 0.92887 1.00000
  Pr2 Pr 0.07152 0.71455 0.57196 1.00000
  Pr3 Pr 0.64247 0.42796 0.14258 1.00000
  Pr4 Pr 0.35754 0.07122 0.35693 1.00000
  Pr5 Pr 0.64246 0.92878 0.64307 1.00000
  Pr6 Pr 0.78564 0.85717 0.28543 1.00000
  Pr7 Pr 0.50000 0.50000 0.50000 1.00000
  Pr8 Pr 0.35753 0.57204 0.85742 1.00000
  Pr9 Pr 0.78572 0.35736 0.78573 1.00000
  Pr10 Pr 0.07121 0.21366 0.07113 1.00000
  Pr11 Pr 0.92848 0.28545 0.42804 1.00000
  Pr12 Pr 0.21436 0.14283 0.71457 1.00000
  Pr13 Pr 0.21428 0.64264 0.21427 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
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