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K2Sr2(CO3)3

Alexandria ALEX

Alex-ID: agm008596064 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
K2Sr2(CO3)3
Alex-ID
agm008596064
Elements
4
Sites
32
Space group
R3 (#146)
Crystal system
trigonal
Volume
476.64
ų
Cell a
8.3578
Å
Cell b
8.3578
Å
Cell c
8.3578
Å
α angle
107.70
°
β angle
107.70
°
γ angle
107.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Sr2(CO3)3
K
4.00 · 12.5%
Sr
4.00 · 12.5%
C
6.00 · 18.8%
O
18.00 · 56.3%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-2.4804
eV/atom
Corrected total energy
-235.1293
eV
Raw total energy
-222.4881
eV

Electronic Structure

Indirect band gap
4.5373
eV
Direct band gap
4.5373
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D9_6_spg199

Decomposition

SrCO3 K2CO3

Computed at

2024-10-12 06:14:30.015648

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: agm008596064).

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 agm008596064
data_agm008596064
_cell_length_a     8.35783
_cell_length_b     8.35783
_cell_length_c     8.35783
_cell_angle_alpha  107.69905
_cell_angle_beta   107.69905
_cell_angle_gamma  107.69905
_cell_volume       476.63631
_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 0.12859 0.12859 0.12859 1.00000
  K2 K 0.30902 0.44922 0.90218 1.00000
  K3 K 0.44922 0.90218 0.30902 1.00000
  K4 K 0.90218 0.30902 0.44922 1.00000
  Sr1 Sr 0.54954 0.54954 0.54954 1.00000
  Sr2 Sr 0.83857 0.49152 0.96412 1.00000
  Sr3 Sr 0.49152 0.96412 0.83857 1.00000
  Sr4 Sr 0.96412 0.83857 0.49152 1.00000
  C1 C 0.07283 0.73385 0.83109 1.00000
  C2 C 0.73385 0.83109 0.07283 1.00000
  C3 C 0.83109 0.07283 0.73385 1.00000
  C4 C 0.57892 0.37793 0.18991 1.00000
  C5 C 0.37793 0.18991 0.57892 1.00000
  C6 C 0.18991 0.57892 0.37793 1.00000
  O1 O 0.56743 0.30602 0.02242 1.00000
  O2 O 0.30602 0.02242 0.56743 1.00000
  O3 O 0.02242 0.56743 0.30602 1.00000
  O4 O 0.26579 0.52121 0.27215 1.00000
  O5 O 0.52121 0.27215 0.26579 1.00000
  O6 O 0.27215 0.26579 0.52121 1.00000
  O7 O 0.55871 0.28029 0.64607 1.00000
  O8 O 0.28029 0.64607 0.55871 1.00000
  O9 O 0.64607 0.55871 0.28029 1.00000
  O10 O 0.95879 0.14900 0.68737 1.00000
  O11 O 0.14900 0.68737 0.95879 1.00000
  O12 O 0.68737 0.95879 0.14900 1.00000
  O13 O 0.16258 0.89078 0.83024 1.00000
  O14 O 0.89078 0.83024 0.16258 1.00000
  O15 O 0.83024 0.16258 0.89078 1.00000
  O16 O 0.62185 0.70224 0.90185 1.00000
  O17 O 0.70224 0.90185 0.62185 1.00000
  O18 O 0.90185 0.62185 0.70224 1.00000
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