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Rb3PaI7

Alexandria ALEX

Alex-ID: agm005958752 · Space group: Cm (#8)

Basic Information

Formula
Rb3PaI7
Alex-ID
agm005958752
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
568.48
ų
Cell a
8.6078
Å
Cell b
8.6078
Å
Cell c
9.5466
Å
α angle
64.15
°
β angle
64.15
°
γ angle
84.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3PaI7
Rb
3.00 · 27.3%
Pa
1.00 · 9.1%
I
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0701
eV/atom
Formation energy
-1.2230
eV/atom
Corrected total energy
-36.7057
eV
Raw total energy
-36.7057
eV

Electronic Structure

Indirect band gap
0.3837
eV
Direct band gap
0.3837
eV
DOS at Fermi level
1.0902
Total magnetisation
1.0022
μB

Additional Information

Prototype ID

AB3C7_200_spg8

Decomposition

Rb2PaI6 RbI

Computed at

2023-08-12 10:16:22.301410

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: agm005958752).

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 agm005958752
data_agm005958752
_cell_length_a     8.60782
_cell_length_b     8.60782
_cell_length_c     9.54664
_cell_angle_alpha  64.14787
_cell_angle_beta   64.14787
_cell_angle_gamma  84.82426
_cell_volume       568.48069
_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 0.77752 0.22400 0.48991 1.00000
  Rb2 Rb 0.51125 0.51125 0.89817 1.00000
  Rb3 Rb 0.22400 0.77752 0.48991 1.00000
  Pa1 Pa 0.95276 0.95276 0.04358 1.00000
  I1 I 0.14127 0.14127 0.14631 1.00000
  I2 I 0.63310 0.13411 0.20663 1.00000
  I3 I 0.97881 0.31317 0.73738 1.00000
  I4 I 0.13411 0.63310 0.20663 1.00000
  I5 I 0.65227 0.65227 0.41668 1.00000
  I6 I 0.31317 0.97881 0.73738 1.00000
  I7 I 0.80673 0.80673 0.87744 1.00000
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