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Pa2Ni2Pt

Alexandria ALEX

Alex-ID: agm013935233 · Space group: R-3m (#166)

Basic Information

Formula
Pa2Ni2Pt
Alex-ID
agm013935233
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
169.94
ų
Cell a
5.4759
Å
Cell b
5.4759
Å
Cell c
7.8178
Å
α angle
76.26
°
β angle
103.74
°
γ angle
131.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Ni2Pt
Pa
4.00 · 40.0%
Ni
4.00 · 40.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6445
eV/atom
Corrected total energy
-79.7515
eV
Raw total energy
-79.7515
eV

Electronic Structure

Indirect band gap
0.1667
eV
Direct band gap
0.2229
eV
DOS at Fermi level
0.6333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_380_spg139

Decomposition

Pa2Ni2Pt

Computed at

2025-01-26 09:31:44

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: agm013935233).

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 agm013935233
data_agm013935233
_cell_length_a     5.47592
_cell_length_b     5.47592
_cell_length_c     7.81777
_cell_angle_alpha  76.25537
_cell_angle_beta   103.74463
_cell_angle_gamma  131.32871
_cell_volume       169.94423
_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 0.42295 0.07730 0.64097 1.00000
  Pa2 Pa 0.07730 0.42295 0.85903 1.00000
  Pa3 Pa 0.57705 0.92270 0.35903 1.00000
  Pa4 Pa 0.92270 0.57705 0.14097 1.00000
  Ni1 Ni 0.36929 0.13049 0.95645 1.00000
  Ni2 Ni 0.13049 0.36929 0.54355 1.00000
  Ni3 Ni 0.63071 0.86951 0.04355 1.00000
  Ni4 Ni 0.86951 0.63071 0.45645 1.00000
  Pt1 Pt 0.75002 0.75002 0.75000 1.00000
  Pt2 Pt 0.24998 0.24998 0.25000 1.00000
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