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Na2Ni(PPt4)3

Alexandria ALEX

Alex-ID: agm004495409 · Space group: R-3m (#166)

Basic Information

Formula
Na2Ni(PPt4)3
Alex-ID
agm004495409
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
337.82
ų
Cell a
7.5384
Å
Cell b
7.5384
Å
Cell c
7.5384
Å
α angle
65.29
°
β angle
65.29
°
γ angle
65.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ni(PPt4)3
Na
2.00 · 11.1%
Ni
1.00 · 5.6%
P
3.00 · 16.7%
Pt
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2811
eV/atom
Formation energy
-0.0720
eV/atom
Corrected total energy
-99.0048
eV
Raw total energy
-99.0048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9707
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

NiPt4 NaPPt3 P2Pt5 Ni2PPt

Computed at

2022-06-20 11:34:51.820427

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: agm004495409).

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 agm004495409
data_agm004495409
_cell_length_a     7.53844
_cell_length_b     7.53844
_cell_length_c     7.53844
_cell_angle_alpha  65.28942
_cell_angle_beta   65.28942
_cell_angle_gamma  65.28942
_cell_volume       337.82080
_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
  Na1 Na 0.60566 0.60566 0.60566 1.00000
  Na2 Na 0.39434 0.39434 0.39434 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 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 0.34996 0.34996 0.90006 1.00000
  Pt2 Pt 0.87298 0.87298 0.37143 1.00000
  Pt3 Pt 0.37143 0.87298 0.87298 1.00000
  Pt4 Pt 0.90006 0.34996 0.34996 1.00000
  Pt5 Pt 0.87298 0.37143 0.87298 1.00000
  Pt6 Pt 0.34996 0.90006 0.34996 1.00000
  Pt7 Pt 0.65004 0.65004 0.09994 1.00000
  Pt8 Pt 0.12702 0.12702 0.62857 1.00000
  Pt9 Pt 0.62857 0.12702 0.12702 1.00000
  Pt10 Pt 0.09994 0.65004 0.65004 1.00000
  Pt11 Pt 0.12702 0.62857 0.12702 1.00000
  Pt12 Pt 0.65004 0.09994 0.65004 1.00000
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