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KCd(CO2)3

Alexandria ALEX

Alex-ID: agm005240484 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
KCd(CO2)3
Alex-ID
agm005240484
Elements
4
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
402.49
ų
Cell a
7.4514
Å
Cell b
7.4514
Å
Cell c
7.4409
Å
α angle
85.10
°
β angle
85.10
°
γ angle
78.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCd(CO2)3
K
2.00 · 9.1%
Cd
2.00 · 9.1%
C
6.00 · 27.3%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.4671
eV/atom
Formation energy
-1.2744
eV/atom
Corrected total energy
-146.9306
eV
Raw total energy
-138.5031
eV

Electronic Structure

Indirect band gap
0.1911
eV
Direct band gap
0.1911
eV
DOS at Fermi level
2.0274
Total magnetisation
6.0061
μB

Additional Information

Prototype ID

ABC3D6_69_spg15

Decomposition

CdCO3 K2CO3 C CO2

Computed at

2023-05-08 22:48:30.496634

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: agm005240484).

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 agm005240484
data_agm005240484
_cell_length_a     7.45145
_cell_length_b     7.45145
_cell_length_c     7.44092
_cell_angle_alpha  85.09710
_cell_angle_beta   85.09710
_cell_angle_gamma  78.57402
_cell_volume       402.48514
_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 0.87848 0.12152 0.25000 1.00000
  K2 K 0.12152 0.87848 0.75000 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  C1 C 0.73725 0.63154 0.16649 1.00000
  C2 C 0.36846 0.26275 0.33351 1.00000
  C3 C 0.26275 0.36846 0.83351 1.00000
  C4 C 0.63154 0.73725 0.66649 1.00000
  C5 C 0.22758 0.77242 0.25000 1.00000
  C6 C 0.77242 0.22758 0.75000 1.00000
  O1 O 0.72134 0.80157 0.16730 1.00000
  O2 O 0.19843 0.27866 0.33270 1.00000
  O3 O 0.27866 0.19843 0.83270 1.00000
  O4 O 0.80157 0.72134 0.66730 1.00000
  O5 O 0.50068 0.17511 0.24338 1.00000
  O6 O 0.82489 0.49932 0.25662 1.00000
  O7 O 0.49932 0.82489 0.75662 1.00000
  O8 O 0.17511 0.50068 0.74338 1.00000
  O9 O 0.22987 0.88762 0.11687 1.00000
  O10 O 0.11238 0.77013 0.38313 1.00000
  O11 O 0.77013 0.11238 0.88313 1.00000
  O12 O 0.88762 0.22987 0.61687 1.00000
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