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RbPr(InI3)2

Alexandria ALEX

Alex-ID: agm059736701 · Space group: P2_1/c (#14)

Basic Information

Formula
RbPr(InI3)2
Alex-ID
agm059736701
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
985.62
ų
Cell a
8.2973
Å
Cell b
9.6629
Å
Cell c
14.4555
Å
α angle
90.00
°
β angle
121.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPr(InI3)2
Rb
2.00 · 10.0%
Pr
2.00 · 10.0%
In
4.00 · 20.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-1.0440
eV/atom
Corrected total energy
-62.0639
eV
Raw total energy
-62.0639
eV

Electronic Structure

Indirect band gap
2.4125
eV
Direct band gap
2.5226
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

PrIn2I5 Rb2PrI5 InI

Computed at

2025-04-01 18:43:57

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: agm059736701).

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 agm059736701
data_agm059736701
_cell_length_a     8.29733
_cell_length_b     9.66286
_cell_length_c     14.45554
_cell_angle_alpha  90.00000
_cell_angle_beta   121.74357
_cell_angle_gamma  90.00000
_cell_volume       985.61552
_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 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.50000 0.00000 1.00000
  In1 In 0.69098 0.07831 0.70704 1.00000
  In2 In 0.69098 0.42169 0.20704 1.00000
  In3 In 0.30902 0.92169 0.29296 1.00000
  In4 In 0.30902 0.57831 0.79296 1.00000
  I1 I 0.64066 0.33844 0.96301 1.00000
  I2 I 0.64066 0.16156 0.46301 1.00000
  I3 I 0.35934 0.66156 0.03699 1.00000
  I4 I 0.35934 0.83844 0.53699 1.00000
  I5 I 0.26433 0.26171 0.60503 1.00000
  I6 I 0.26433 0.23829 0.10503 1.00000
  I7 I 0.73567 0.73829 0.39497 1.00000
  I8 I 0.73567 0.76171 0.89497 1.00000
  I9 I 0.92229 0.40645 0.77057 1.00000
  I10 I 0.92229 0.09355 0.27057 1.00000
  I11 I 0.07771 0.59355 0.22943 1.00000
  I12 I 0.07771 0.90645 0.72943 1.00000
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