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PrNiPt2

Alexandria ALEX

Alex-ID: agm005778528 · Space group: R-3m (#166)

Basic Information

Formula
PrNiPt2
Alex-ID
agm005778528
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
218.30
ų
Cell a
5.4676
Å
Cell b
5.4676
Å
Cell c
9.0033
Å
α angle
72.32
°
β angle
72.32
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNiPt2
Pr
3.00 · 25.0%
Ni
3.00 · 25.0%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.7534
eV/atom
Corrected total energy
-77.2723
eV
Raw total energy
-77.2722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1490
Total magnetisation
0.6039
μB

Additional Information

Prototype ID

ABC2_281_spg166

Decomposition

PrNi3Pt2 PrNi4Pt Pr15Pt32

Computed at

2023-07-13 01:21:01.057283

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: agm005778528).

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 agm005778528
data_agm005778528
_cell_length_a     5.46764
_cell_length_b     5.46764
_cell_length_c     9.00332
_cell_angle_alpha  72.32330
_cell_angle_beta   72.32329
_cell_angle_gamma  60.00003
_cell_volume       218.29776
_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 0.85979 0.85979 0.42063 1.00000
  Pr2 Pr 0.14021 0.14021 0.57937 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.66716 0.66716 0.99853 1.00000
  Ni2 Ni 0.33284 0.33284 0.00147 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.41791 0.41791 0.24580 1.00000
  Pt2 Pt 0.91837 0.41791 0.24580 1.00000
  Pt3 Pt 0.41791 0.91837 0.24580 1.00000
  Pt4 Pt 0.58209 0.58209 0.75420 1.00000
  Pt5 Pt 0.58209 0.08163 0.75420 1.00000
  Pt6 Pt 0.08163 0.58209 0.75420 1.00000
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