Navigation

HEAS Data Platform · Materials Science Database

Rb4PaI10

Alexandria ALEX

Alex-ID: agm005999826 · Space group: I4/m (#87)

Basic Information

Formula
Rb4PaI10
Alex-ID
agm005999826
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
753.32
ų
Cell a
7.9004
Å
Cell b
10.5336
Å
Cell c
10.5336
Å
α angle
81.92
°
β angle
67.97
°
γ angle
67.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4PaI10
Rb
4.00 · 26.7%
Pa
1.00 · 6.7%
I
10.00 · 66.7%

Energy & Stability

Energy above hull
0.1344
eV/atom
Formation energy
-1.0496
eV/atom
Corrected total energy
-44.6149
eV
Raw total energy
-44.6149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5515
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

RbPaI6 RbI3 RbI

Computed at

2023-08-08 15:26:16.850135

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: agm005999826).

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 agm005999826
data_agm005999826
_cell_length_a     7.90043
_cell_length_b     10.53355
_cell_length_c     10.53355
_cell_angle_alpha  81.91542
_cell_angle_beta   67.97491
_cell_angle_gamma  67.97490
_cell_volume       753.31769
_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 0.39355 0.80374 0.40916 1.00000
  Rb2 Rb 0.80271 0.59084 0.80374 1.00000
  Rb3 Rb 0.19729 0.40916 0.19626 1.00000
  Rb4 Rb 0.60645 0.19626 0.59084 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  I1 I 0.25000 0.50000 0.50000 1.00000
  I2 I 0.68530 0.25374 0.91643 1.00000
  I3 I 0.06096 0.08357 0.25374 1.00000
  I4 I 0.39827 0.91643 0.74626 1.00000
  I5 I 0.85547 0.74626 0.08357 1.00000
  I6 I 0.31470 0.74626 0.08357 1.00000
  I7 I 0.75000 0.50000 0.50000 1.00000
  I8 I 0.14453 0.25374 0.91643 1.00000
  I9 I 0.60173 0.08357 0.25374 1.00000
  I10 I 0.93904 0.91643 0.74626 1.00000
Get direct link