Navigation

HEAS Data Platform · Materials Science Database

K2Ba2(CO3)3

Alexandria ALEX

Alex-ID: agm008596086 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
K2Ba2(CO3)3
Alex-ID
agm008596086
Elements
4
Sites
32
Space group
R3 (#146)
Crystal system
trigonal
Volume
518.49
ų
Cell a
8.6696
Å
Cell b
8.6696
Å
Cell c
8.6696
Å
α angle
108.52
°
β angle
108.52
°
γ angle
108.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ba2(CO3)3
K
4.00 · 12.5%
Ba
4.00 · 12.5%
C
6.00 · 18.8%
O
18.00 · 56.3%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-2.4610
eV/atom
Corrected total energy
-235.4434
eV
Raw total energy
-222.8022
eV

Electronic Structure

Indirect band gap
4.4487
eV
Direct band gap
4.4615
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D9_6_spg199

Decomposition

K2CO3 BaCO3

Computed at

2025-02-23 17:46:44

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: agm008596086).

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 agm008596086
data_agm008596086
_cell_length_a     8.66958
_cell_length_b     8.66958
_cell_length_c     8.66958
_cell_angle_alpha  108.52257
_cell_angle_beta   108.52257
_cell_angle_gamma  108.52257
_cell_volume       518.48715
_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 0.12987 0.12987 0.12987 1.00000
  K2 K 0.30815 0.84741 0.45398 1.00000
  K3 K 0.45398 0.30815 0.84741 1.00000
  K4 K 0.84741 0.45398 0.30815 1.00000
  Ba1 Ba 0.55042 0.55042 0.55042 1.00000
  Ba2 Ba 0.88535 0.97148 0.47512 1.00000
  Ba3 Ba 0.47512 0.88535 0.97148 1.00000
  Ba4 Ba 0.97148 0.47512 0.88535 1.00000
  C1 C 0.07585 0.83296 0.74714 1.00000
  C2 C 0.74714 0.07585 0.83296 1.00000
  C3 C 0.83296 0.74714 0.07585 1.00000
  C4 C 0.56806 0.16204 0.40040 1.00000
  C5 C 0.40040 0.56806 0.16204 1.00000
  C6 C 0.16204 0.40040 0.56806 1.00000
  O1 O 0.56787 0.00345 0.34397 1.00000
  O2 O 0.34397 0.56787 0.00345 1.00000
  O3 O 0.00345 0.34397 0.56787 1.00000
  O4 O 0.22379 0.28247 0.52179 1.00000
  O5 O 0.52179 0.22379 0.28247 1.00000
  O6 O 0.28247 0.52179 0.22379 1.00000
  O7 O 0.57121 0.61080 0.25707 1.00000
  O8 O 0.25707 0.57121 0.61080 1.00000
  O9 O 0.61080 0.25707 0.57121 1.00000
  O10 O 0.95673 0.73166 0.19559 1.00000
  O11 O 0.19559 0.95673 0.73166 1.00000
  O12 O 0.73166 0.19559 0.95673 1.00000
  O13 O 0.12394 0.81777 0.89772 1.00000
  O14 O 0.89772 0.12394 0.81777 1.00000
  O15 O 0.81777 0.89772 0.12394 1.00000
  O16 O 0.61231 0.91003 0.72710 1.00000
  O17 O 0.72710 0.61231 0.91003 1.00000
  O18 O 0.91003 0.72710 0.61231 1.00000
Get direct link