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Rb2PaBrCl6

Alexandria ALEX

Alex-ID: agm004965950 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb2PaBrCl6
Alex-ID
agm004965950
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
791.93
ų
Cell a
8.3379
Å
Cell b
8.3379
Å
Cell c
14.0067
Å
α angle
72.68
°
β angle
72.68
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PaBrCl6
Rb
4.00 · 20.0%
Pa
2.00 · 10.0%
Br
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1188
eV/atom
Formation energy
-2.1420
eV/atom
Corrected total energy
-84.0990
eV
Raw total energy
-84.0990
eV

Electronic Structure

Indirect band gap
1.2366
eV
Direct band gap
1.2386
eV
DOS at Fermi level
-0.0182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_737_spg166

Decomposition

RbPaCl6 RbBr

Computed at

2022-07-21 23:52:42.093065

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: agm004965950).

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 agm004965950
data_agm004965950
_cell_length_a     8.33789
_cell_length_b     8.33789
_cell_length_c     14.00673
_cell_angle_alpha  72.68416
_cell_angle_beta   72.68416
_cell_angle_gamma  60.00000
_cell_volume       791.92685
_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 0.87256 0.87256 0.38232 1.00000
  Rb2 Rb 0.12744 0.12744 0.61768 1.00000
  Rb3 Rb 0.74847 0.74847 0.75459 1.00000
  Rb4 Rb 0.25153 0.25153 0.24541 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.57056 0.57056 0.28832 1.00000
  Br2 Br 0.42944 0.42944 0.71168 1.00000
  Cl1 Cl 0.88620 0.34104 0.43173 1.00000
  Cl2 Cl 0.34104 0.88620 0.43173 1.00000
  Cl3 Cl 0.34104 0.34104 0.43173 1.00000
  Cl4 Cl 0.11380 0.65896 0.56827 1.00000
  Cl5 Cl 0.65896 0.11380 0.56827 1.00000
  Cl6 Cl 0.65896 0.65896 0.56827 1.00000
  Cl7 Cl 0.75209 0.18147 0.88496 1.00000
  Cl8 Cl 0.18147 0.75209 0.88496 1.00000
  Cl9 Cl 0.18147 0.18147 0.88496 1.00000
  Cl10 Cl 0.24791 0.81853 0.11504 1.00000
  Cl11 Cl 0.81853 0.24791 0.11504 1.00000
  Cl12 Cl 0.81853 0.81853 0.11504 1.00000
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