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Na3PtCl6

Alexandria ALEX

Alex-ID: agm006041271 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Na3PtCl6
Alex-ID
agm006041271
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
482.20
ų
Cell a
6.7345
Å
Cell b
7.0080
Å
Cell c
11.7872
Å
α angle
90.00
°
β angle
60.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3PtCl6
Na
6.00 · 30.0%
Pt
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0773
eV/atom
Formation energy
-1.5463
eV/atom
Corrected total energy
-66.0633
eV
Raw total energy
-66.0633
eV

Electronic Structure

Indirect band gap
0.5699
eV
Direct band gap
0.5699
eV
DOS at Fermi level
-0.3864
Total magnetisation
2.0019
μB

Additional Information

Prototype ID

AB3C6_1177_spg14

Decomposition

Na2PtCl6 Pt NaCl

Computed at

2023-09-18 00:10:53

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: agm006041271).

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 agm006041271
data_agm006041271
_cell_length_a     6.73447
_cell_length_b     7.00796
_cell_length_c     11.78718
_cell_angle_alpha  90.00000
_cell_angle_beta   60.08979
_cell_angle_gamma  90.00000
_cell_volume       482.20062
_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 0.21930 0.91056 0.26268 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Na3 Na 0.78070 0.08944 0.73732 1.00000
  Na4 Na 0.21930 0.58944 0.76268 1.00000
  Na5 Na 0.50000 0.00000 0.50000 1.00000
  Na6 Na 0.78070 0.41056 0.23732 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.20701 0.17131 0.07868 1.00000
  Cl2 Cl 0.90246 0.21211 0.43664 1.00000
  Cl3 Cl 0.62861 0.45890 0.73870 1.00000
  Cl4 Cl 0.37139 0.54110 0.26130 1.00000
  Cl5 Cl 0.09754 0.78789 0.56336 1.00000
  Cl6 Cl 0.79299 0.82869 0.92132 1.00000
  Cl7 Cl 0.20702 0.32869 0.57868 1.00000
  Cl8 Cl 0.90246 0.28789 0.93664 1.00000
  Cl9 Cl 0.62861 0.04110 0.23870 1.00000
  Cl10 Cl 0.37139 0.95890 0.76130 1.00000
  Cl11 Cl 0.09754 0.71211 0.06336 1.00000
  Cl12 Cl 0.79298 0.67131 0.42132 1.00000
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