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RbPa(HCl4)2

Alexandria ALEX

Alex-ID: agm004912919 · Space group: P-1 (#2)

Basic Information

Formula
RbPa(HCl4)2
Alex-ID
agm004912919
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
408.14
ų
Cell a
7.4586
Å
Cell b
7.1726
Å
Cell c
9.6791
Å
α angle
127.54
°
β angle
94.46
°
γ angle
83.78
°

Composition

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

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-1.8844
eV/atom
Corrected total energy
-49.5899
eV
Raw total energy
-49.5899
eV

Electronic Structure

Indirect band gap
2.6731
eV
Direct band gap
2.6763
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_620_spg2

Decomposition

RbPaCl6 HCl

Computed at

2023-03-28 16:45:26.521865

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: agm004912919).

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 agm004912919
data_agm004912919
_cell_length_a     7.45856
_cell_length_b     7.17261
_cell_length_c     9.67908
_cell_angle_alpha  127.53767
_cell_angle_beta   94.45983
_cell_angle_gamma  83.78450
_cell_volume       408.13608
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  H1 H 0.33984 0.50815 0.66170 1.00000
  H2 H 0.66016 0.49185 0.33830 1.00000
  Cl1 Cl 0.20390 0.80742 0.11113 1.00000
  Cl2 Cl 0.86292 0.60800 0.77254 1.00000
  Cl3 Cl 0.76042 0.11206 0.22399 1.00000
  Cl4 Cl 0.79610 0.19258 0.88887 1.00000
  Cl5 Cl 0.13708 0.39200 0.22746 1.00000
  Cl6 Cl 0.23958 0.88794 0.77601 1.00000
  Cl7 Cl 0.60927 0.71035 0.40335 1.00000
  Cl8 Cl 0.39073 0.28965 0.59665 1.00000
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