Navigation

HEAS Data Platform · Materials Science Database

KRb2I3

Alexandria ALEX

Alex-ID: agm035928155 · Space group: C2/m (#12)

Basic Information

Formula
KRb2I3
Alex-ID
agm035928155
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
600.30
ų
Cell a
9.0242
Å
Cell b
9.0229
Å
Cell c
9.0287
Å
α angle
99.62
°
β angle
99.57
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2I3
K
2.00 · 16.7%
Rb
4.00 · 33.3%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-1.4915
eV/atom
Corrected total energy
-33.2733
eV
Raw total energy
-33.2733
eV

Electronic Structure

Indirect band gap
3.8094
eV
Direct band gap
3.8094
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_144_spg12

Decomposition

RbI KI

Computed at

2024-12-31 09:19:08

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: agm035928155).

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 agm035928155
data_agm035928155
_cell_length_a     9.02416
_cell_length_b     9.02289
_cell_length_c     9.02869
_cell_angle_alpha  99.61535
_cell_angle_beta   99.56847
_cell_angle_gamma  119.99458
_cell_volume       600.30477
_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
  K1 K 0.66726 0.83278 0.00002 1.00000
  K2 K 0.33274 0.16722 0.99998 1.00000
  Rb1 Rb 0.50000 0.00000 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.83522 0.66480 0.50002 1.00000
  Rb4 Rb 0.16478 0.33520 0.49998 1.00000
  I1 I 0.25942 0.75937 0.75824 1.00000
  I2 I 0.74058 0.24063 0.24176 1.00000
  I3 I 0.57915 0.41897 0.75698 1.00000
  I4 I 0.91895 0.07913 0.75696 1.00000
  I5 I 0.08105 0.92087 0.24304 1.00000
  I6 I 0.42085 0.58103 0.24302 1.00000
Get direct link