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K3Cd2O4

Alexandria ALEX

Alex-ID: agm005658429 · Space group: C2/c (#15)

Basic Information

Formula
K3Cd2O4
Alex-ID
agm005658429
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
354.11
ų
Cell a
6.1922
Å
Cell b
7.6424
Å
Cell c
7.6424
Å
α angle
78.27
°
β angle
89.69
°
γ angle
89.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Cd2O4
K
6.00 · 33.3%
Cd
4.00 · 22.2%
O
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
-1.3442
eV/atom
Corrected total energy
-74.1678
eV
Raw total energy
-68.5495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
15.3398
Total magnetisation
2.1350
μB

Additional Information

Prototype ID

A2B3C4_18_spg15

Decomposition

K2Cd2O3 K5O6 K2CdO2

Computed at

2023-06-27 20:10:20.810332

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: agm005658429).

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 agm005658429
data_agm005658429
_cell_length_a     6.19224
_cell_length_b     7.64242
_cell_length_c     7.64242
_cell_angle_alpha  78.26905
_cell_angle_beta   89.69210
_cell_angle_gamma  89.69211
_cell_volume       354.10511
_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 0.95229 0.96387 0.25560 1.00000
  K2 K 0.54771 0.74440 0.03613 1.00000
  K3 K 0.04771 0.03613 0.74440 1.00000
  K4 K 0.45229 0.25560 0.96387 1.00000
  K5 K 0.25000 0.60305 0.39695 1.00000
  K6 K 0.75000 0.39695 0.60305 1.00000
  Cd1 Cd 0.40184 0.17643 0.40666 1.00000
  Cd2 Cd 0.09816 0.59334 0.82357 1.00000
  Cd3 Cd 0.59816 0.82357 0.59334 1.00000
  Cd4 Cd 0.90184 0.40666 0.17643 1.00000
  O1 O 0.49503 0.93451 0.30681 1.00000
  O2 O 0.00497 0.69319 0.06549 1.00000
  O3 O 0.50497 0.06549 0.69319 1.00000
  O4 O 0.99503 0.30681 0.93451 1.00000
  O5 O 0.06441 0.25874 0.41595 1.00000
  O6 O 0.43559 0.58405 0.74126 1.00000
  O7 O 0.93559 0.74126 0.58405 1.00000
  O8 O 0.56441 0.41595 0.25874 1.00000
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