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Pa(NiPt2)2

Alexandria ALEX

Alex-ID: agm005836675 · Space group: I4/mmm (#139)

Basic Information

Formula
Pa(NiPt2)2
Alex-ID
agm005836675
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
114.05
ų
Cell a
5.2437
Å
Cell b
5.3531
Å
Cell c
5.3531
Å
α angle
76.16
°
β angle
60.60
°
γ angle
60.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(NiPt2)2
Pa
1.00 · 14.3%
Ni
2.00 · 28.6%
Pt
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
-0.5255
eV/atom
Corrected total energy
-49.0974
eV
Raw total energy
-49.0974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
8.3022
Total magnetisation
0.5659
μB

Additional Information

Prototype ID

AB2C4_115_spg139

Decomposition

PaPt4 Ni3Pt PaPt3

Computed at

2023-10-13 23:43:16

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: agm005836675).

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 agm005836675
data_agm005836675
_cell_length_a     5.24373
_cell_length_b     5.35305
_cell_length_c     5.35308
_cell_angle_alpha  76.15551
_cell_angle_beta   60.59985
_cell_angle_gamma  60.59962
_cell_volume       114.04914
_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
  Pa1 Pa 0.99997 0.00000 0.00000 1.00000
  Ni1 Ni 0.74996 0.49998 0.49998 1.00000
  Ni2 Ni 0.25008 0.50002 0.50002 1.00000
  Pt1 Pt 0.70646 0.58724 0.99967 1.00000
  Pt2 Pt 0.29352 0.41276 0.00033 1.00000
  Pt3 Pt 0.70647 0.99968 0.58722 1.00000
  Pt4 Pt 0.29354 0.00032 0.41278 1.00000
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