Navigation

HEAS Data Platform · Materials Science Database

Na2PtF6

Alexandria ALEX

Alex-ID: agm003485263 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Na2PtF6
Alex-ID
agm003485263
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
265.25
ų
Cell a
5.0951
Å
Cell b
5.0951
Å
Cell c
10.2175
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2PtF6
Na
4.00 · 22.2%
Pt
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-2.3908
eV/atom
Corrected total energy
-77.5332
eV
Raw total energy
-77.5332
eV

Electronic Structure

Indirect band gap
2.4449
eV
Direct band gap
2.4449
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_458_spg136

Decomposition

Na2PtF6

Computed at

2022-02-24 13:53:35.019360

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: agm003485263).

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 agm003485263
data_agm003485263
_cell_length_a     5.09512
_cell_length_b     5.09512
_cell_length_c     10.21746
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.24799
_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 0.00000 0.00000 0.33585 1.00000
  Na2 Na 0.50000 0.50000 0.83585 1.00000
  Na3 Na 0.50000 0.50000 0.16415 1.00000
  Na4 Na 0.00000 0.00000 0.66415 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
  F1 F 0.31751 0.31751 0.35542 1.00000
  F2 F 0.68249 0.68249 0.35542 1.00000
  F3 F 0.18249 0.81751 0.85542 1.00000
  F4 F 0.81751 0.18249 0.85542 1.00000
  F5 F 0.18249 0.81751 0.14458 1.00000
  F6 F 0.81751 0.18249 0.14458 1.00000
  F7 F 0.31751 0.31751 0.64458 1.00000
  F8 F 0.68249 0.68249 0.64458 1.00000
  F9 F 0.27389 0.27389 0.00000 1.00000
  F10 F 0.72611 0.72611 0.00000 1.00000
  F11 F 0.22611 0.77389 0.50000 1.00000
  F12 F 0.77389 0.22611 0.50000 1.00000
Get direct link