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Rb4PaCl8

Alexandria ALEX

Alex-ID: agm097470481 · Space group: P1 (#1)

Basic Information

Formula
Rb4PaCl8
Alex-ID
agm097470481
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
590.30
ų
Cell a
7.6402
Å
Cell b
9.4706
Å
Cell c
8.9111
Å
α angle
66.37
°
β angle
88.42
°
γ angle
90.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4PaCl8
Rb
4.00 · 30.8%
Pa
1.00 · 7.7%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-2.3021
eV/atom
Corrected total energy
-53.3267
eV
Raw total energy
-53.3267
eV

Electronic Structure

Indirect band gap
0.6391
eV
Direct band gap
0.6391
eV
DOS at Fermi level
-0.5100
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB4C8_898_spg1

Decomposition

Rb2PaCl6 RbCl

Computed at

2025-06-12 23:34:24

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: agm097470481).

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 agm097470481
data_agm097470481
_cell_length_a     7.64017
_cell_length_b     9.47058
_cell_length_c     8.91107
_cell_angle_alpha  66.37230
_cell_angle_beta   88.42416
_cell_angle_gamma  90.72451
_cell_volume       590.30364
_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 0.03425 0.74981 0.02358 1.00000
  Rb2 Rb 0.03111 0.33342 0.97795 1.00000
  Rb3 Rb 0.73156 0.50567 0.51739 1.00000
  Rb4 Rb 0.03086 0.03417 0.49997 1.00000
  Pa1 Pa 0.52887 0.04174 0.99710 1.00000
  Cl1 Cl 0.35843 0.98299 0.77312 1.00000
  Cl2 Cl 0.45331 0.33754 0.85058 1.00000
  Cl3 Cl 0.01349 0.40737 0.30145 1.00000
  Cl4 Cl 0.22907 0.98813 0.17630 1.00000
  Cl5 Cl 0.82676 0.10955 0.80923 1.00000
  Cl6 Cl 0.95245 0.66876 0.71046 1.00000
  Cl7 Cl 0.60846 0.74665 0.14042 1.00000
  Cl8 Cl 0.70137 0.09419 0.22244 1.00000
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