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KRb2YI6

Alexandria ALEX

Alex-ID: agm084367702 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
KRb2YI6
Alex-ID
agm084367702
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
522.54
ų
Cell a
9.1584
Å
Cell b
9.1584
Å
Cell c
9.1584
Å
α angle
58.34
°
β angle
58.34
°
γ angle
58.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2YI6
K
1.00 · 10.0%
Rb
2.00 · 20.0%
Y
1.00 · 10.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-1.4566
eV/atom
Corrected total energy
-33.3671
eV
Raw total energy
-33.3671
eV

Electronic Structure

Indirect band gap
3.5713
eV
Direct band gap
3.5726
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D6_235_spg1

Decomposition

KRb2YI6

Computed at

2025-03-29 07:58:36

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: agm084367702).

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 agm084367702
data_agm084367702
_cell_length_a     9.15842
_cell_length_b     9.15842
_cell_length_c     9.15842
_cell_angle_alpha  58.34017
_cell_angle_beta   58.34017
_cell_angle_gamma  58.34017
_cell_volume       522.53969
_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 0.52639 0.52639 0.52639 1.00000
  Rb1 Rb 0.81625 0.81625 0.81625 1.00000
  Rb2 Rb 0.02013 0.02013 0.02013 1.00000
  Y1 Y 0.32278 0.32278 0.32278 1.00000
  I1 I 0.97918 0.55073 0.21833 1.00000
  I2 I 0.55073 0.21833 0.97918 1.00000
  I3 I 0.21833 0.97918 0.55073 1.00000
  I4 I 0.66371 0.12342 0.42931 1.00000
  I5 I 0.12342 0.42931 0.66371 1.00000
  I6 I 0.42931 0.66371 0.12342 1.00000
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