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Pr3(NiAu2)2

Alexandria ALEX

Alex-ID: agm005673948 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(NiAu2)2
Alex-ID
agm005673948
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.67
ų
Cell a
4.2622
Å
Cell b
6.0084
Å
Cell c
8.9145
Å
α angle
74.05
°
β angle
76.17
°
γ angle
69.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(NiAu2)2
Pr
3.00 · 33.3%
Ni
2.00 · 22.2%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-0.5882
eV/atom
Corrected total energy
-44.3232
eV
Raw total energy
-44.3232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

PrAu2 PrNi2Au PrAu

Computed at

2023-06-27 17:10:17.058416

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: agm005673948).

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 agm005673948
data_agm005673948
_cell_length_a     4.26217
_cell_length_b     6.00836
_cell_length_c     8.91454
_cell_angle_alpha  74.05439
_cell_angle_beta   76.16910
_cell_angle_gamma  69.22573
_cell_volume       202.67188
_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 0.31811 0.72421 0.63958 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.68189 0.27579 0.36042 1.00000
  Ni1 Ni 0.39511 0.94315 0.26663 1.00000
  Ni2 Ni 0.60489 0.05685 0.73337 1.00000
  Au1 Au 0.27019 0.37235 0.08727 1.00000
  Au2 Au 0.72981 0.62765 0.91273 1.00000
  Au3 Au 0.03085 0.30156 0.63674 1.00000
  Au4 Au 0.96915 0.69844 0.36326 1.00000
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