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KC

Alexandria ALEX

Alex-ID: agm005476236 · Space group: Cm (#8)

Basic Information

Formula
KC
Alex-ID
agm005476236
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
151.85
ų
Cell a
5.7910
Å
Cell b
5.7910
Å
Cell c
7.6809
Å
α angle
61.18
°
β angle
61.18
°
γ angle
43.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KC
K
3.00 · 50.0%
C
3.00 · 50.0%

Energy & Stability

Energy above hull
1.0159
eV/atom
Formation energy
0.9925
eV/atom
Corrected total energy
-25.0235
eV
Raw total energy
-25.0235
eV

Electronic Structure

Indirect band gap
1.2208
eV
Direct band gap
1.3757
eV
DOS at Fermi level
-0.0017
Total magnetisation
2.9890
μB

Additional Information

Prototype ID

AB_1664_spg8

Decomposition

KC8 K

Computed at

2023-03-19 09:26:07.520814

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: agm005476236).

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 agm005476236
data_agm005476236
_cell_length_a     5.79102
_cell_length_b     5.79102
_cell_length_c     7.68087
_cell_angle_alpha  61.17713
_cell_angle_beta   61.17713
_cell_angle_gamma  43.61378
_cell_volume       151.84828
_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 0.13800 0.13800 0.83168 1.00000
  K2 K 0.98238 0.98238 0.48311 1.00000
  K3 K 0.78429 0.78429 0.15636 1.00000
  C1 C 0.48306 0.48306 0.21087 1.00000
  C2 C 0.42829 0.42829 0.79684 1.00000
  C3 C 0.35065 0.35065 0.35447 1.00000
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