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Na2Ni3PtF12

Alexandria ALEX

Alex-ID: agm004495017 · Space group: R-3m (#166)

Basic Information

Formula
Na2Ni3PtF12
Alex-ID
agm004495017
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
273.09
ų
Cell a
7.4764
Å
Cell b
7.4764
Å
Cell c
7.4764
Å
α angle
56.72
°
β angle
56.72
°
γ angle
56.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ni3PtF12
Na
2.00 · 11.1%
Ni
3.00 · 16.7%
Pt
1.00 · 5.6%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1216
eV/atom
Formation energy
-2.1404
eV/atom
Corrected total energy
-81.6517
eV
Raw total energy
-75.1597
eV

Electronic Structure

Indirect band gap
1.9992
eV
Direct band gap
2.0017
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C3D12_104_spg166

Decomposition

Na2PtF6 NiF2

Computed at

2022-06-20 01:21:53.282259

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: agm004495017).

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 agm004495017
data_agm004495017
_cell_length_a     7.47639
_cell_length_b     7.47639
_cell_length_c     7.47639
_cell_angle_alpha  56.71561
_cell_angle_beta   56.71561
_cell_angle_gamma  56.71561
_cell_volume       273.09271
_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 0.57895 0.57895 0.57895 1.00000
  Na2 Na 0.42105 0.42105 0.42105 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  F1 F 0.33570 0.33570 0.91063 1.00000
  F2 F 0.92331 0.92331 0.32512 1.00000
  F3 F 0.32512 0.92331 0.92331 1.00000
  F4 F 0.91063 0.33570 0.33570 1.00000
  F5 F 0.92331 0.32512 0.92331 1.00000
  F6 F 0.33570 0.91063 0.33570 1.00000
  F7 F 0.66430 0.66430 0.08937 1.00000
  F8 F 0.07669 0.07669 0.67488 1.00000
  F9 F 0.67488 0.07669 0.07669 1.00000
  F10 F 0.08937 0.66430 0.66430 1.00000
  F11 F 0.07669 0.67488 0.07669 1.00000
  F12 F 0.66430 0.08937 0.66430 1.00000
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