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Pr(NdNi)2

Alexandria ALEX

Alex-ID: agm003399472 · Space group: C2/m (#12)

Basic Information

Formula
Pr(NdNi)2
Alex-ID
agm003399472
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.11
ų
Cell a
3.9408
Å
Cell b
5.7459
Å
Cell c
6.1306
Å
α angle
103.97
°
β angle
108.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(NdNi)2
Pr
1.00 · 20.0%
Nd
2.00 · 40.0%
Ni
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1239
eV/atom
Formation energy
-0.1315
eV/atom
Corrected total energy
-26.5541
eV
Raw total energy
-26.5541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_11_spg12

Decomposition

NdNi Pr

Computed at

2022-02-11 07:32:29.005620

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: agm003399472).

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 agm003399472
data_agm003399472
_cell_length_a     3.94080
_cell_length_b     5.74587
_cell_length_c     6.13056
_cell_angle_alpha  103.97329
_cell_angle_beta   108.74800
_cell_angle_gamma  90.00000
_cell_volume       127.10543
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.35074 0.40425 0.70149 1.00000
  Nd2 Nd 0.64926 0.59575 0.29851 1.00000
  Ni1 Ni 0.71863 0.10747 0.43727 1.00000
  Ni2 Ni 0.28137 0.89253 0.56273 1.00000
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