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Li3PtF6

Alexandria ALEX

Alex-ID: agm005255080 · Space group: P-1 (#2)

Basic Information

Formula
Li3PtF6
Alex-ID
agm005255080
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
125.69
ų
Cell a
5.4320
Å
Cell b
6.5579
Å
Cell c
7.1317
Å
α angle
48.11
°
β angle
79.90
°
γ angle
48.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3PtF6
Li
3.00 · 30.0%
Pt
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1947
eV/atom
Formation energy
-2.3976
eV/atom
Corrected total energy
-44.3292
eV
Raw total energy
-44.3292
eV

Electronic Structure

Indirect band gap
0.9557
eV
Direct band gap
1.1000
eV
DOS at Fermi level
-0.0507
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB3C6_869_spg2

Decomposition

Li2PtF6 Pt LiF

Computed at

2023-04-21 09:08:05.204289

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: agm005255080).

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 agm005255080
data_agm005255080
_cell_length_a     5.43201
_cell_length_b     6.55786
_cell_length_c     7.13171
_cell_angle_alpha  48.10911
_cell_angle_beta   79.89530
_cell_angle_gamma  48.86744
_cell_volume       125.69417
_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
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  F1 F 0.95748 0.44448 0.74649 1.00000
  F2 F 0.04252 0.55552 0.25351 1.00000
  F3 F 0.76470 0.03646 0.72075 1.00000
  F4 F 0.23530 0.96354 0.27925 1.00000
  F5 F 0.46089 0.37769 0.90583 1.00000
  F6 F 0.53911 0.62231 0.09417 1.00000
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