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Rb4PaCl10

Alexandria ALEX

Alex-ID: agm005999871 · Space group: I4/m (#87)

Basic Information

Formula
Rb4PaCl10
Alex-ID
agm005999871
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
525.49
ų
Cell a
7.1345
Å
Cell b
9.2941
Å
Cell c
9.2941
Å
α angle
81.53
°
β angle
67.43
°
γ angle
67.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4PaCl10
Rb
4.00 · 26.7%
Pa
1.00 · 6.7%
Cl
10.00 · 66.7%

Energy & Stability

Energy above hull
0.1010
eV/atom
Formation energy
-2.1147
eV/atom
Corrected total energy
-57.6275
eV
Raw total energy
-57.6275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
12.1353
Total magnetisation
0.6463
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

RbCl3 RbPaCl6 RbCl

Computed at

2023-08-08 03:45:27.489694

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: agm005999871).

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 agm005999871
data_agm005999871
_cell_length_a     7.13450
_cell_length_b     9.29411
_cell_length_c     9.29411
_cell_angle_alpha  81.52855
_cell_angle_beta   67.42960
_cell_angle_gamma  67.42959
_cell_volume       525.49274
_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 0.39525 0.80444 0.40507 1.00000
  Rb2 Rb 0.80032 0.59493 0.80444 1.00000
  Rb3 Rb 0.19968 0.40507 0.19556 1.00000
  Rb4 Rb 0.60475 0.19556 0.59493 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.25000 0.50000 0.50000 1.00000
  Cl2 Cl 0.69724 0.24795 0.92008 1.00000
  Cl3 Cl 0.05481 0.07992 0.24795 1.00000
  Cl4 Cl 0.38268 0.92008 0.75205 1.00000
  Cl5 Cl 0.86527 0.75205 0.07992 1.00000
  Cl6 Cl 0.30276 0.75205 0.07992 1.00000
  Cl7 Cl 0.75000 0.50000 0.50000 1.00000
  Cl8 Cl 0.13473 0.24795 0.92008 1.00000
  Cl9 Cl 0.61732 0.07992 0.24795 1.00000
  Cl10 Cl 0.94519 0.92008 0.75205 1.00000
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