Navigation

HEAS Data Platform · Materials Science Database

KRbClO2

Alexandria ALEX

Alex-ID: agm090796501 · Space group: Cm (#8)

Basic Information

Formula
KRbClO2
Alex-ID
agm090796501
Elements
4
Sites
5
Space group
Cm (#8)
Crystal system
monoclinic
Volume
129.43
ų
Cell a
4.4120
Å
Cell b
4.4120
Å
Cell c
7.9550
Å
α angle
80.03
°
β angle
99.97
°
γ angle
121.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRbClO2
K
1.00 · 20.0%
Rb
1.00 · 20.0%
Cl
1.00 · 20.0%
O
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-1.6563
eV/atom
Corrected total energy
-21.5218
eV
Raw total energy
-20.1172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
3.8822
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABCD2_146_spg8

Decomposition

KRbO4 KCl RbCl

Computed at

2025-04-15 20:39:18

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: agm090796501).

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 agm090796501
data_agm090796501
_cell_length_a     4.41198
_cell_length_b     4.41198
_cell_length_c     7.95498
_cell_angle_alpha  80.03219
_cell_angle_beta   99.96781
_cell_angle_gamma  121.48445
_cell_volume       129.42629
_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 0.05476 0.94524 0.74216 1.00000
  Rb1 Rb 0.28938 0.71062 0.23132 1.00000
  Cl1 Cl 0.67338 0.32662 0.49501 1.00000
  O1 O 0.57080 0.42920 0.01176 1.00000
  O2 O 0.40927 0.59073 0.90578 1.00000
Get direct link