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Pr7(NdNi)2

Alexandria ALEX

Alex-ID: agm005572065 · Space group: C2/m (#12)

Basic Information

Formula
Pr7(NdNi)2
Alex-ID
agm005572065
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.92
ų
Cell a
6.6568
Å
Cell b
7.4918
Å
Cell c
7.4918
Å
α angle
84.36
°
β angle
76.51
°
γ angle
76.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7(NdNi)2
Pr
7.00 · 63.6%
Nd
2.00 · 18.2%
Ni
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1045
eV/atom
Formation energy
-0.0116
eV/atom
Corrected total energy
-54.7281
eV
Raw total energy
-54.7281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_251_spg12

Decomposition

NdNi Pr

Computed at

2023-06-04 20:28:12.579131

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: agm005572065).

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 agm005572065
data_agm005572065
_cell_length_a     6.65681
_cell_length_b     7.49180
_cell_length_c     7.49180
_cell_angle_alpha  84.35777
_cell_angle_beta   76.51290
_cell_angle_gamma  76.51290
_cell_volume       352.92285
_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 0.79377 0.85845 0.48799 1.00000
  Pr2 Pr 0.20623 0.51201 0.14155 1.00000
  Pr3 Pr 0.20623 0.14155 0.51201 1.00000
  Pr4 Pr 0.79377 0.48799 0.85845 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Pr6 Pr 0.72403 0.36915 0.36915 1.00000
  Pr7 Pr 0.27597 0.63085 0.63085 1.00000
  Nd1 Nd 0.50000 0.82707 0.17293 1.00000
  Nd2 Nd 0.50000 0.17293 0.82707 1.00000
  Ni1 Ni 0.44589 0.82198 0.82198 1.00000
  Ni2 Ni 0.55411 0.17802 0.17802 1.00000
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