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Pr6Nd8Ni

Alexandria ALEX

Alex-ID: agm072883003 · Space group: R-3 (#148)

Basic Information

Formula
Pr6Nd8Ni
Alex-ID
agm072883003
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
520.29
ų
Cell a
8.3806
Å
Cell b
8.3806
Å
Cell c
8.3806
Å
α angle
72.42
°
β angle
72.42
°
γ angle
72.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Nd8Ni
Pr
6.00 · 40.0%
Nd
8.00 · 53.3%
Ni
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
0.0035
eV/atom
Corrected total energy
-72.6137
eV
Raw total energy
-72.6137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0347
eV
DOS at Fermi level
22.4768
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

Nd3Ni PrNd2 Pr

Computed at

2024-10-06 22:20:05.745321

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: agm072883003).

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 agm072883003
data_agm072883003
_cell_length_a     8.38060
_cell_length_b     8.38060
_cell_length_c     8.38060
_cell_angle_alpha  72.41565
_cell_angle_beta   72.41565
_cell_angle_gamma  72.41565
_cell_volume       520.28900
_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 0.82103 0.53721 0.39429 1.00000
  Pr2 Pr 0.53721 0.39429 0.82103 1.00000
  Pr3 Pr 0.39429 0.82103 0.53721 1.00000
  Pr4 Pr 0.17897 0.46279 0.60571 1.00000
  Pr5 Pr 0.46279 0.60571 0.17897 1.00000
  Pr6 Pr 0.60571 0.17897 0.46279 1.00000
  Nd1 Nd 0.74967 0.74967 0.74967 1.00000
  Nd2 Nd 0.25033 0.25033 0.25033 1.00000
  Nd3 Nd 0.11223 0.66563 0.96052 1.00000
  Nd4 Nd 0.66563 0.96052 0.11223 1.00000
  Nd5 Nd 0.96052 0.11223 0.66563 1.00000
  Nd6 Nd 0.88777 0.33437 0.03948 1.00000
  Nd7 Nd 0.33437 0.03948 0.88777 1.00000
  Nd8 Nd 0.03948 0.88777 0.33437 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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