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PrNi2Pt3

Alexandria ALEX

Alex-ID: agm017242454 · Space group: Pmma (#51)

Basic Information

Formula
PrNi2Pt3
Alex-ID
agm017242454
Elements
3
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
205.00
ų
Cell a
4.2403
Å
Cell b
5.4791
Å
Cell c
8.8238
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNi2Pt3
Pr
2.00 · 16.7%
Ni
4.00 · 33.3%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-0.5853
eV/atom
Corrected total energy
-76.2552
eV
Raw total energy
-76.2552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
12.0458
Total magnetisation
0.0569
μB

Additional Information

Prototype ID

AB2C3_606_spg26

Decomposition

PrNi2Pt3

Computed at

2025-02-02 11:14:19

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: agm017242454).

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 agm017242454
data_agm017242454
_cell_length_a     4.24028
_cell_length_b     5.47914
_cell_length_c     8.82382
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.00458
_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 0.50000 0.25000 0.75400 1.00000
  Pr2 Pr 0.50000 0.75000 0.24600 1.00000
  Ni1 Ni 0.50000 0.25000 0.08540 1.00000
  Ni2 Ni 0.00000 0.25000 0.24195 1.00000
  Ni3 Ni 0.50000 0.75000 0.91460 1.00000
  Ni4 Ni 0.00000 0.75000 0.75805 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.50000 1.00000
  Pt3 Pt 0.50000 0.75000 0.60520 1.00000
  Pt4 Pt 0.00000 0.00000 0.00000 1.00000
  Pt5 Pt 0.00000 0.00000 0.50000 1.00000
  Pt6 Pt 0.50000 0.25000 0.39480 1.00000
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