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RbPaF6

Alexandria ALEX

Alex-ID: agm075846871 · Space group: P1 (#1)

Basic Information

Formula
RbPaF6
Alex-ID
agm075846871
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
153.29
ų
Cell a
4.4741
Å
Cell b
5.8665
Å
Cell c
5.9647
Å
α angle
86.41
°
β angle
81.90
°
γ angle
81.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPaF6
Rb
1.00 · 12.5%
Pa
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-3.9633
eV/atom
Corrected total energy
-50.6957
eV
Raw total energy
-50.6957
eV

Electronic Structure

Indirect band gap
4.3166
eV
Direct band gap
4.3429
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_176_spg38

Decomposition

RbPaF6

Computed at

2025-01-09 12:09:20

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: agm075846871).

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 agm075846871
data_agm075846871
_cell_length_a     4.47409
_cell_length_b     5.86649
_cell_length_c     5.96466
_cell_angle_alpha  86.40892
_cell_angle_beta   81.90359
_cell_angle_gamma  81.87512
_cell_volume       153.29375
_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 0.37830 0.35502 0.32611 1.00000
  Pa1 Pa 0.86300 0.82139 0.82802 1.00000
  F1 F 0.92299 0.50685 0.02773 1.00000
  F2 F 0.18981 0.91254 0.55735 1.00000
  F3 F 0.82640 0.00683 0.12490 1.00000
  F4 F 0.63555 0.13700 0.71329 1.00000
  F5 F 0.80977 0.59456 0.57709 1.00000
  F6 F 0.37417 0.76839 0.94808 1.00000
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