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Pa2Ni12P3Pt

Alexandria ALEX

Alex-ID: agm004495451 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pa2Ni12P3Pt
Alex-ID
agm004495451
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
254.68
ų
Cell a
6.4524
Å
Cell b
6.4524
Å
Cell c
6.4524
Å
α angle
78.64
°
β angle
78.64
°
γ angle
78.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Ni12P3Pt
Pa
2.00 · 11.1%
Ni
12.00 · 66.7%
P
3.00 · 16.7%
Pt
1.00 · 5.6%

Energy & Stability

Energy above hull
0.4721
eV/atom
Formation energy
-0.1141
eV/atom
Corrected total energy
-112.7762
eV
Raw total energy
-112.7762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_106_spg166

Decomposition

Pa(Ni2P)2 PaNi4Pt PaNi5 Ni3P

Computed at

2022-06-21 18:16:11.942946

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: agm004495451).

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 agm004495451
data_agm004495451
_cell_length_a     6.45240
_cell_length_b     6.45240
_cell_length_c     6.45240
_cell_angle_alpha  78.63538
_cell_angle_beta   78.63538
_cell_angle_gamma  78.63538
_cell_volume       254.68288
_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 0.61696 0.61696 0.61696 1.00000
  Pa2 Pa 0.38304 0.38304 0.38304 1.00000
  Ni1 Ni 0.34115 0.34115 0.88296 1.00000
  Ni2 Ni 0.82781 0.82781 0.35768 1.00000
  Ni3 Ni 0.35768 0.82781 0.82781 1.00000
  Ni4 Ni 0.88296 0.34115 0.34115 1.00000
  Ni5 Ni 0.82781 0.35768 0.82781 1.00000
  Ni6 Ni 0.34115 0.88296 0.34115 1.00000
  Ni7 Ni 0.65885 0.65885 0.11704 1.00000
  Ni8 Ni 0.17219 0.17219 0.64232 1.00000
  Ni9 Ni 0.64232 0.17219 0.17219 1.00000
  Ni10 Ni 0.11704 0.65885 0.65885 1.00000
  Ni11 Ni 0.17219 0.64232 0.17219 1.00000
  Ni12 Ni 0.65885 0.11704 0.65885 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.50000 0.00000 1.00000
  P3 P 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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