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RbP(HCl4)2

Alexandria ALEX

Alex-ID: agm004912903 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
RbP(HCl4)2
Alex-ID
agm004912903
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
332.99
ų
Cell a
6.8741
Å
Cell b
6.5570
Å
Cell c
8.7040
Å
α angle
88.60
°
β angle
59.22
°
γ angle
96.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbP(HCl4)2
Rb
1.00 · 8.3%
P
1.00 · 8.3%
H
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-1.1846
eV/atom
Corrected total energy
-37.1027
eV
Raw total energy
-37.1027
eV

Electronic Structure

Indirect band gap
1.9834
eV
Direct band gap
2.1171
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2D8_651_spg2

Decomposition

PCl5 RbH2Cl3

Computed at

2023-03-28 16:28:21.834219

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: agm004912903).

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 agm004912903
data_agm004912903
_cell_length_a     6.87415
_cell_length_b     6.55704
_cell_length_c     8.70403
_cell_angle_alpha  88.60265
_cell_angle_beta   59.21715
_cell_angle_gamma  96.82935
_cell_volume       332.98573
_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
  P1 P 0.00000 0.00000 0.00000 1.00000
  H1 H 0.51890 0.35932 0.77147 1.00000
  H2 H 0.48110 0.64068 0.22853 1.00000
  Cl1 Cl 0.01691 0.73838 0.14394 1.00000
  Cl2 Cl 0.74132 0.81209 0.96390 1.00000
  Cl3 Cl 0.73236 0.09075 0.24977 1.00000
  Cl4 Cl 0.98309 0.26162 0.85606 1.00000
  Cl5 Cl 0.25868 0.18791 0.03610 1.00000
  Cl6 Cl 0.26764 0.90925 0.75023 1.00000
  Cl7 Cl 0.30958 0.56113 0.38698 1.00000
  Cl8 Cl 0.69042 0.43887 0.61302 1.00000
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