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RbPuF5

Alexandria ALEX

Alex-ID: agm013203788 · Space group: P-1 (#2)

Basic Information

Formula
RbPuF5
Alex-ID
agm013203788
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
309.35
ų
Cell a
7.3611
Å
Cell b
7.3348
Å
Cell c
7.4091
Å
α angle
108.23
°
β angle
109.65
°
γ angle
110.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPuF5
Rb
2.00 · 14.3%
Pu
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-3.6439
eV/atom
Corrected total energy
-95.8185
eV
Raw total energy
-95.8185
eV

Electronic Structure

Indirect band gap
0.2213
eV
Direct band gap
0.2296
eV
DOS at Fermi level
8.8964
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC5_330_spg15

Decomposition

RbPuF5

Computed at

2024-12-17 22:52:21

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: agm013203788).

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 agm013203788
data_agm013203788
_cell_length_a     7.36113
_cell_length_b     7.33476
_cell_length_c     7.40914
_cell_angle_alpha  108.23294
_cell_angle_beta   109.64726
_cell_angle_gamma  110.14302
_cell_volume       309.35279
_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 0.50410 0.73941 0.25901 1.00000
  Rb2 Rb 0.49590 0.26059 0.74099 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  F1 F 0.25808 0.22918 0.98588 1.00000
  F2 F 0.22707 0.54128 0.79446 1.00000
  F3 F 0.25702 0.77292 0.52837 1.00000
  F4 F 0.89408 0.72438 0.67177 1.00000
  F5 F 0.22413 0.92178 0.17562 1.00000
  F6 F 0.77587 0.07822 0.82438 1.00000
  F7 F 0.10592 0.27562 0.32823 1.00000
  F8 F 0.74298 0.22708 0.47163 1.00000
  F9 F 0.77293 0.45872 0.20554 1.00000
  F10 F 0.74192 0.77082 0.01412 1.00000
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