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RbSmPuBr6

Alexandria ALEX

Alex-ID: agm005084992 · Space group: P-31c (#163)

Basic Information

Formula
RbSmPuBr6
Alex-ID
agm005084992
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
761.23
ų
Cell a
7.5793
Å
Cell b
7.5793
Å
Cell c
15.3013
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSmPuBr6
Rb
2.00 · 11.1%
Sm
2.00 · 11.1%
Pu
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-1.7178
eV/atom
Corrected total energy
-91.0410
eV
Raw total energy
-91.0409
eV

Electronic Structure

Indirect band gap
0.0545
eV
Direct band gap
0.0555
eV
DOS at Fermi level
35.4507
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

RbSm2Br7 Rb2SmBr5 RbPu2Br6 Pu

Computed at

2022-08-06 10:37:13.579850

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: agm005084992).

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 agm005084992
data_agm005084992
_cell_length_a     7.57929
_cell_length_b     7.57929
_cell_length_c     15.30127
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       761.22865
_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
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.66667 0.33333 0.25000 1.00000
  Sm2 Sm 0.33333 0.66667 0.75000 1.00000
  Pu1 Pu 0.33333 0.66667 0.25000 1.00000
  Pu2 Pu 0.66667 0.33333 0.75000 1.00000
  Br1 Br 0.63719 0.62749 0.13981 1.00000
  Br2 Br 0.99030 0.36280 0.13981 1.00000
  Br3 Br 0.36281 0.99030 0.63981 1.00000
  Br4 Br 0.00970 0.63720 0.86019 1.00000
  Br5 Br 0.37250 0.36280 0.36019 1.00000
  Br6 Br 0.99030 0.62749 0.36019 1.00000
  Br7 Br 0.62750 0.99030 0.86019 1.00000
  Br8 Br 0.63719 0.00970 0.36019 1.00000
  Br9 Br 0.00970 0.37251 0.63981 1.00000
  Br10 Br 0.37250 0.00970 0.13981 1.00000
  Br11 Br 0.62750 0.63720 0.63981 1.00000
  Br12 Br 0.36281 0.37251 0.86019 1.00000
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