Navigation

HEAS Data Platform · Materials Science Database

KRb2CO3F

Alexandria ALEX

Alex-ID: agm078886232 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
KRb2CO3F
Alex-ID
agm078886232
Elements
5
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
303.69
ų
Cell a
7.1898
Å
Cell b
7.1898
Å
Cell c
7.4187
Å
α angle
64.46
°
β angle
115.54
°
γ angle
112.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2CO3F
K
2.00 · 12.5%
Rb
4.00 · 25.0%
C
2.00 · 12.5%
O
6.00 · 37.5%
F
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-2.2923
eV/atom
Corrected total energy
-93.7900
eV
Raw total energy
-89.5762
eV

Electronic Structure

Indirect band gap
3.5988
eV
Direct band gap
3.5988
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

ABCD2E3_72_spg15

Decomposition

Rb2CO3 KF

Computed at

2025-01-09 01:23:10

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: agm078886232).

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 agm078886232
data_agm078886232
_cell_length_a     7.18983
_cell_length_b     7.18983
_cell_length_c     7.41867
_cell_angle_alpha  64.45732
_cell_angle_beta   115.54268
_cell_angle_gamma  112.00704
_cell_volume       303.68656
_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 0.65938 0.65938 0.75000 1.00000
  K2 K 0.34062 0.34062 0.25000 1.00000
  Rb1 Rb 0.17390 0.75025 0.67840 1.00000
  Rb2 Rb 0.75025 0.17390 0.82160 1.00000
  Rb3 Rb 0.82610 0.24975 0.32160 1.00000
  Rb4 Rb 0.24975 0.82610 0.17840 1.00000
  C1 C 0.74210 0.74210 0.25000 1.00000
  C2 C 0.25790 0.25790 0.75000 1.00000
  O1 O 0.58665 0.73408 0.07390 1.00000
  O2 O 0.73408 0.58665 0.42610 1.00000
  O3 O 0.26592 0.41335 0.57390 1.00000
  O4 O 0.41335 0.26592 0.92610 1.00000
  O5 O 0.90483 0.90483 0.25000 1.00000
  O6 O 0.09517 0.09517 0.75000 1.00000
  F1 F 0.50000 0.00000 0.50000 1.00000
  F2 F 0.00000 0.50000 0.00000 1.00000
Get direct link