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Rb4PrI6

Alexandria ALEX

Alex-ID: agm006102198 · Space group: P4/mnc (#128)

Alexandria Database API

Basic Information

Formula
Rb4PrI6
Alex-ID
agm006102198
Elements
3
Sites
22
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
1,073.59
ų
Cell a
10.0910
Å
Cell b
10.0910
Å
Cell c
10.5431
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4PrI6
Rb
8.00 · 36.4%
Pr
2.00 · 9.1%
I
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
-1.3720
eV/atom
Corrected total energy
-66.0941
eV
Raw total energy
-66.0940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
13.3392
Total magnetisation
2.0200
μB

Additional Information

Prototype ID

AB4C6_227_spg128

Decomposition

PrI2 RbI

Computed at

2023-10-07 23:46:39

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: agm006102198).

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 agm006102198
data_agm006102198
_cell_length_a     10.09103
_cell_length_b     10.09103
_cell_length_c     10.54308
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1073.58987
_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 0.32957 0.17043 0.25000 1.00000
  Rb2 Rb 0.17043 0.67043 0.75000 1.00000
  Rb3 Rb 0.67043 0.82957 0.75000 1.00000
  Rb4 Rb 0.82957 0.32957 0.75000 1.00000
  Rb5 Rb 0.32957 0.17043 0.75000 1.00000
  Rb6 Rb 0.17043 0.67043 0.25000 1.00000
  Rb7 Rb 0.82957 0.32957 0.25000 1.00000
  Rb8 Rb 0.67043 0.82957 0.25000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  I1 I 0.30843 0.89937 0.50000 1.00000
  I2 I 0.80843 0.60063 0.00000 1.00000
  I3 I 0.60063 0.19157 0.00000 1.00000
  I4 I 0.10063 0.30843 0.50000 1.00000
  I5 I 0.00000 0.00000 0.19849 1.00000
  I6 I 0.50000 0.50000 0.30151 1.00000
  I7 I 0.39937 0.80843 0.00000 1.00000
  I8 I 0.00000 0.00000 0.80151 1.00000
  I9 I 0.19157 0.39937 0.00000 1.00000
  I10 I 0.50000 0.50000 0.69849 1.00000
  I11 I 0.89937 0.69157 0.50000 1.00000
  I12 I 0.69157 0.10063 0.50000 1.00000
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