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KCo3

Alexandria ALEX

Alex-ID: agm005496796 · Space group: Cmcm (#63)

Basic Information

Formula
KCo3
Alex-ID
agm005496796
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
136.88
ų
Cell a
8.0369
Å
Cell b
8.0369
Å
Cell c
2.5814
Å
α angle
90.00
°
β angle
90.00
°
γ angle
124.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCo3
K
2.00 · 25.0%
Co
6.00 · 75.0%

Energy & Stability

Energy above hull
0.7126
eV/atom
Formation energy
0.7126
eV/atom
Corrected total energy
-39.2465
eV
Raw total energy
-39.2465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
9.5489
Total magnetisation
9.3232
μB

Additional Information

Prototype ID

AB3_1295_spg63

Decomposition

Co K

Computed at

2023-03-19 00:17:21.796963

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: agm005496796).

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 agm005496796
data_agm005496796
_cell_length_a     8.03692
_cell_length_b     8.03692
_cell_length_c     2.58145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.82412
_cell_volume       136.87905
_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 0.39248 0.60752 0.25000 1.00000
  K2 K 0.60752 0.39248 0.75000 1.00000
  Co1 Co 0.92638 0.07362 0.75000 1.00000
  Co2 Co 0.07362 0.92638 0.25000 1.00000
  Co3 Co 0.04644 0.64998 0.75000 1.00000
  Co4 Co 0.95356 0.35002 0.25000 1.00000
  Co5 Co 0.35002 0.95356 0.75000 1.00000
  Co6 Co 0.64998 0.04644 0.25000 1.00000
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