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RbLiPtF6

Alexandria ALEX

Alex-ID: agm005070544 · Space group: Imma (#74)

Basic Information

Formula
RbLiPtF6
Alex-ID
agm005070544
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
289.94
ų
Cell a
7.2202
Å
Cell b
7.4423
Å
Cell c
7.4829
Å
α angle
119.82
°
β angle
118.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLiPtF6
Rb
2.00 · 11.1%
Li
2.00 · 11.1%
Pt
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1458
eV/atom
Formation energy
-2.2981
eV/atom
Corrected total energy
-76.3516
eV
Raw total energy
-76.3516
eV

Electronic Structure

Indirect band gap
0.0513
eV
Direct band gap
0.0522
eV
DOS at Fermi level
7.5233
Total magnetisation
0.2283
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

Li2PtF6 Rb2PtF6

Computed at

2022-08-09 01:50:35.993080

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: agm005070544).

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 agm005070544
data_agm005070544
_cell_length_a     7.22020
_cell_length_b     7.44232
_cell_length_c     7.48287
_cell_angle_alpha  119.82089
_cell_angle_beta   118.84545
_cell_angle_gamma  90.00000
_cell_volume       289.93796
_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 0.93842 0.68842 0.87685 1.00000
  Rb2 Rb 0.06158 0.31158 0.12315 1.00000
  Li1 Li 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
  F1 F 0.42798 0.67798 0.85595 1.00000
  F2 F 0.80806 0.05806 0.61612 1.00000
  F3 F 0.82187 0.07312 0.23254 1.00000
  F4 F 0.41067 0.65943 0.23254 1.00000
  F5 F 0.41067 0.07312 0.23254 1.00000
  F6 F 0.82187 0.65943 0.23254 1.00000
  F7 F 0.57202 0.32202 0.14405 1.00000
  F8 F 0.19194 0.94194 0.38388 1.00000
  F9 F 0.17813 0.92688 0.76746 1.00000
  F10 F 0.58933 0.34057 0.76746 1.00000
  F11 F 0.58933 0.92688 0.76746 1.00000
  F12 F 0.17813 0.34057 0.76746 1.00000
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