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RbAgPtF6

Alexandria ALEX

Alex-ID: agm068356368 · Space group: P-31c (#163)

Basic Information

Formula
RbAgPtF6
Alex-ID
agm068356368
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
361.80
ų
Cell a
6.1412
Å
Cell b
6.1412
Å
Cell c
11.0774
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAgPtF6
Rb
2.00 · 11.1%
Ag
2.00 · 11.1%
Pt
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-2.0153
eV/atom
Corrected total energy
-73.1351
eV
Raw total energy
-73.1351
eV

Electronic Structure

Indirect band gap
2.1247
eV
Direct band gap
2.1253
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2104
μB

Additional Information

Prototype ID

ABCD6_647_spg15

Decomposition

Rb2PtF6 Ag2PtF6

Computed at

2025-01-17 23:29:25

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: agm068356368).

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 agm068356368
data_agm068356368
_cell_length_a     6.14116
_cell_length_b     6.14116
_cell_length_c     11.07741
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       361.80129
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.33333 0.66667 0.25000 1.00000
  Ag2 Ag 0.66667 0.33333 0.75000 1.00000
  Pt1 Pt 0.66667 0.33333 0.25000 1.00000
  Pt2 Pt 0.33333 0.66667 0.75000 1.00000
  F1 F 0.65984 0.59834 0.15125 1.00000
  F2 F 0.93850 0.34016 0.15125 1.00000
  F3 F 0.34016 0.93850 0.65125 1.00000
  F4 F 0.06150 0.65984 0.84875 1.00000
  F5 F 0.40166 0.34016 0.34875 1.00000
  F6 F 0.93850 0.59834 0.34875 1.00000
  F7 F 0.59834 0.93850 0.84875 1.00000
  F8 F 0.65984 0.06150 0.34875 1.00000
  F9 F 0.06150 0.40166 0.65125 1.00000
  F10 F 0.40166 0.06150 0.15125 1.00000
  F11 F 0.59834 0.65984 0.65125 1.00000
  F12 F 0.34016 0.40166 0.84875 1.00000
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