Navigation

HEAS Data Platform · Materials Science Database

RbPuF6

Alexandria ALEX

Alex-ID: agm014696445 · Space group: C2/c (#15)

Basic Information

Formula
RbPuF6
Alex-ID
agm014696445
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
359.74
ų
Cell a
6.4761
Å
Cell b
6.4761
Å
Cell c
10.9962
Å
α angle
77.28
°
β angle
102.72
°
γ angle
126.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPuF6
Rb
2.00 · 12.5%
Pu
2.00 · 12.5%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-3.4887
eV/atom
Corrected total energy
-103.4640
eV
Raw total energy
-103.4640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
21.8269
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC6_49_spg2

Decomposition

RbPuF6

Computed at

2025-01-09 20:32:34

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: agm014696445).

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 agm014696445
data_agm014696445
_cell_length_a     6.47612
_cell_length_b     6.47612
_cell_length_c     10.99616
_cell_angle_alpha  77.27782
_cell_angle_beta   102.72218
_cell_angle_gamma  126.39638
_cell_volume       359.74160
_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 0.30025 0.30025 0.75000 1.00000
  Rb2 Rb 0.69975 0.69975 0.25000 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  F1 F 0.81056 0.01241 0.60918 1.00000
  F2 F 0.98759 0.18944 0.10918 1.00000
  F3 F 0.64646 0.05049 0.33820 1.00000
  F4 F 0.94951 0.35354 0.83820 1.00000
  F5 F 0.18944 0.98759 0.39082 1.00000
  F6 F 0.01241 0.81056 0.89082 1.00000
  F7 F 0.31250 0.60430 0.50971 1.00000
  F8 F 0.39570 0.68750 0.00971 1.00000
  F9 F 0.35354 0.94951 0.66180 1.00000
  F10 F 0.05049 0.64646 0.16180 1.00000
  F11 F 0.68750 0.39570 0.49029 1.00000
  F12 F 0.60430 0.31250 0.99029 1.00000
Get direct link