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K3CdO

Alexandria ALEX

Alex-ID: agm005735643 · Space group: Cm (#8)

Basic Information

Formula
K3CdO
Alex-ID
agm005735643
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
349.75
ų
Cell a
5.3141
Å
Cell b
7.0766
Å
Cell c
10.3867
Å
α angle
82.64
°
β angle
75.18
°
γ angle
67.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3CdO
K
6.00 · 60.0%
Cd
2.00 · 20.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-0.7420
eV/atom
Corrected total energy
-25.7970
eV
Raw total energy
-24.3925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2594
eV
DOS at Fermi level
2.8351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_660_spg8

Decomposition

K4O K2O KCd2

Computed at

2023-07-05 08:37:49.221996

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: agm005735643).

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 agm005735643
data_agm005735643
_cell_length_a     5.31409
_cell_length_b     7.07663
_cell_length_c     10.38667
_cell_angle_alpha  82.64425
_cell_angle_beta   75.17813
_cell_angle_gamma  67.94678
_cell_volume       349.75324
_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 0.47335 0.15931 0.89399 1.00000
  K2 K 0.98162 0.41304 0.62373 1.00000
  K3 K 0.97946 0.96348 0.07760 1.00000
  K4 K 0.73622 0.53608 0.99148 1.00000
  K5 K 0.19750 0.91344 0.69156 1.00000
  K6 K 0.51285 0.64782 0.32647 1.00000
  Cd1 Cd 0.73621 0.09150 0.43608 1.00000
  Cd2 Cd 0.28407 0.16676 0.26509 1.00000
  O1 O 0.48446 0.90621 0.12488 1.00000
  O2 O 0.97063 0.21044 0.84829 1.00000
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