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Pr3(NiPt)2

Alexandria ALEX

Alex-ID: agm010120191 · Space group: Immm (#71)

Basic Information

Formula
Pr3(NiPt)2
Alex-ID
agm010120191
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
157.37
ų
Cell a
9.3912
Å
Cell b
9.3912
Å
Cell c
9.3912
Å
α angle
155.03
°
β angle
153.20
°
γ angle
36.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(NiPt)2
Pr
3.00 · 42.9%
Ni
2.00 · 28.6%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-0.7365
eV/atom
Corrected total energy
-43.2513
eV
Raw total energy
-43.2513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3094
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_33_spg71

Decomposition

Pr2Ni7 Pr3Ni4 PrPt

Computed at

2025-06-26 05:06:10

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: agm010120191).

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 agm010120191
data_agm010120191
_cell_length_a     9.39116
_cell_length_b     9.39116
_cell_length_c     9.39116
_cell_angle_alpha  155.03438
_cell_angle_beta   153.20472
_cell_angle_gamma  36.94773
_cell_volume       157.37288
_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
  Pr2 Pr 0.68277 0.18277 0.50000 1.00000
  Pr3 Pr 0.31723 0.81723 0.50000 1.00000
  Ni1 Ni 0.56470 0.56470 0.00000 1.00000
  Ni2 Ni 0.43530 0.43530 0.00000 1.00000
  Pt1 Pt 0.14284 0.64284 0.50000 1.00000
  Pt2 Pt 0.85716 0.35716 0.50000 1.00000
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