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RbLi2PaF8

Alexandria ALEX

Alex-ID: agm004881998 · Space group: R32 (#155)

Basic Information

Formula
RbLi2PaF8
Alex-ID
agm004881998
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
185.02
ų
Cell a
5.1864
Å
Cell b
5.1864
Å
Cell c
8.4883
Å
α angle
72.21
°
β angle
72.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLi2PaF8
Rb
1.00 · 8.3%
Li
2.00 · 16.7%
Pa
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2201
eV/atom
Formation energy
-3.5054
eV/atom
Corrected total energy
-67.7236
eV
Raw total energy
-67.7236
eV

Electronic Structure

Indirect band gap
0.6479
eV
Direct band gap
0.6516
eV
DOS at Fermi level
-0.5303
Total magnetisation
0.0545
μB

Additional Information

Prototype ID

ABC2D8_327_spg155

Decomposition

RbPaF6 LiF

Computed at

2023-01-01 22:26:16.442800

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: agm004881998).

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 agm004881998
data_agm004881998
_cell_length_a     5.18638
_cell_length_b     5.18638
_cell_length_c     8.48831
_cell_angle_alpha  72.21166
_cell_angle_beta   72.21166
_cell_angle_gamma  60.00000
_cell_volume       185.02209
_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
  Li1 Li 0.72876 0.72876 0.81371 1.00000
  Li2 Li 0.27124 0.27124 0.18629 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  F1 F 0.65564 0.65564 0.03308 1.00000
  F2 F 0.34436 0.34436 0.96692 1.00000
  F3 F 0.48229 0.75169 0.66272 1.00000
  F4 F 0.24831 0.51771 0.33728 1.00000
  F5 F 0.89670 0.24831 0.33728 1.00000
  F6 F 0.75169 0.10330 0.66272 1.00000
  F7 F 0.10330 0.48229 0.66272 1.00000
  F8 F 0.51771 0.89670 0.33728 1.00000
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