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Rb6PCl2

Alexandria ALEX

Alex-ID: agm097962475 · Space group: C2 (#5)

Basic Information

Formula
Rb6PCl2
Alex-ID
agm097962475
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
436.84
ų
Cell a
6.9808
Å
Cell b
6.9827
Å
Cell c
9.8031
Å
α angle
104.65
°
β angle
75.34
°
γ angle
105.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6PCl2
Rb
6.00 · 66.7%
P
1.00 · 11.1%
Cl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0998
eV/atom
Formation energy
-0.9830
eV/atom
Corrected total energy
-22.5697
eV
Raw total energy
-22.5697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
2.8981
Total magnetisation
0.3597
μB

Additional Information

Prototype ID

AB2C6_13_spg12

Decomposition

Rb5P4 Rb RbCl

Computed at

2025-04-07 07:00:01

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: agm097962475).

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 agm097962475
data_agm097962475
_cell_length_a     6.98085
_cell_length_b     6.98266
_cell_length_c     9.80307
_cell_angle_alpha  104.65472
_cell_angle_beta   75.33724
_cell_angle_gamma  105.35506
_cell_volume       436.83780
_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 0.47274 0.34775 0.92641 1.00000
  Rb2 Rb 0.34785 0.47282 0.57356 1.00000
  Rb3 Rb 0.80409 0.34124 0.20709 1.00000
  Rb4 Rb 0.05903 0.88073 0.95275 1.00000
  Rb5 Rb 0.34130 0.80420 0.29292 1.00000
  Rb6 Rb 0.88075 0.05903 0.54726 1.00000
  P1 P 0.23613 0.23609 0.25005 1.00000
  Cl1 Cl 0.98465 0.37353 0.86032 1.00000
  Cl2 Cl 0.37347 0.98462 0.63965 1.00000
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