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RbPu2VBr8

Alexandria ALEX

Alex-ID: agm004908115 · Space group: P2/m (#10)

Basic Information

Formula
RbPu2VBr8
Alex-ID
agm004908115
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
422.50
ų
Cell a
6.9200
Å
Cell b
6.7216
Å
Cell c
9.0873
Å
α angle
89.93
°
β angle
89.96
°
γ angle
88.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPu2VBr8
Rb
1.00 · 8.3%
Pu
2.00 · 16.7%
V
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1157
eV/atom
Formation energy
-1.3157
eV/atom
Corrected total energy
-67.9215
eV
Raw total energy
-67.9215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
30.2135
Total magnetisation
-7.9804
μB

Additional Information

Prototype ID

ABC2D8_198_spg10

Decomposition

Rb2PuBr5 PuBr3 RbV4Br11 V

Computed at

2023-01-06 13:08:26.831909

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: agm004908115).

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 agm004908115
data_agm004908115
_cell_length_a     6.91999
_cell_length_b     6.72155
_cell_length_c     9.08735
_cell_angle_alpha  89.93228
_cell_angle_beta   89.95887
_cell_angle_gamma  88.34936
_cell_volume       422.50447
_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 0.50000 1.00000
  Pu1 Pu 0.50012 0.50001 0.76162 1.00000
  Pu2 Pu 0.49988 0.49999 0.23838 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.15984 0.76582 0.20226 1.00000
  Br2 Br 0.67793 0.75271 0.99980 1.00000
  Br3 Br 0.83930 0.23340 0.20206 1.00000
  Br4 Br 0.84016 0.23418 0.79774 1.00000
  Br5 Br 0.32207 0.24729 0.00020 1.00000
  Br6 Br 0.16070 0.76660 0.79794 1.00000
  Br7 Br 0.61201 0.73278 0.49967 1.00000
  Br8 Br 0.38799 0.26722 0.50033 1.00000
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