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HEAS Data Platform · Materials Science Database

K4C23

Alexandria ALEX

Alex-ID: agm003154409 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
K4C23
Alex-ID
agm003154409
Elements
2
Sites
54
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
394.50
ų
Cell a
7.3341
Å
Cell b
7.3341
Å
Cell c
7.3341
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4C23
K
8.00 · 14.8%
C
46.00 · 85.2%

Energy & Stability

Energy above hull
1.2081
eV/atom
Formation energy
1.1682
eV/atom
Corrected total energy
-370.0337
eV
Raw total energy
-370.0337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.7390
Total magnetisation
4.9188
μB

Additional Information

Prototype ID

A4B23_4_spg223

Decomposition

KC8 K

Computed at

2022-05-05 10:26:42.409173

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: agm003154409).

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 agm003154409
data_agm003154409
_cell_length_a     7.33411
_cell_length_b     7.33411
_cell_length_c     7.33411
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       394.49503
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.50000 0.50000 1.00000
  K3 K 0.25000 0.50000 0.00000 1.00000
  K4 K 0.75000 0.50000 0.00000 1.00000
  K5 K 0.50000 0.00000 0.25000 1.00000
  K6 K 0.50000 0.00000 0.75000 1.00000
  K7 K 0.00000 0.25000 0.50000 1.00000
  K8 K 0.00000 0.75000 0.50000 1.00000
  C1 C 0.25000 0.00000 0.50000 1.00000
  C2 C 0.75000 0.00000 0.50000 1.00000
  C3 C 0.00000 0.50000 0.25000 1.00000
  C4 C 0.00000 0.50000 0.75000 1.00000
  C5 C 0.50000 0.25000 0.00000 1.00000
  C6 C 0.50000 0.75000 0.00000 1.00000
  C7 C 0.81164 0.81164 0.81164 1.00000
  C8 C 0.81164 0.18836 0.18836 1.00000
  C9 C 0.18836 0.81164 0.18836 1.00000
  C10 C 0.18836 0.18836 0.81164 1.00000
  C11 C 0.68836 0.68836 0.68836 1.00000
  C12 C 0.68836 0.31164 0.31164 1.00000
  C13 C 0.31164 0.68836 0.31164 1.00000
  C14 C 0.31164 0.31164 0.68836 1.00000
  C15 C 0.18836 0.18836 0.18836 1.00000
  C16 C 0.18836 0.81164 0.81164 1.00000
  C17 C 0.81164 0.18836 0.81164 1.00000
  C18 C 0.81164 0.81164 0.18836 1.00000
  C19 C 0.31164 0.31164 0.31164 1.00000
  C20 C 0.31164 0.68836 0.68836 1.00000
  C21 C 0.68836 0.31164 0.68836 1.00000
  C22 C 0.68836 0.68836 0.31164 1.00000
  C23 C 0.00000 0.69995 0.15316 1.00000
  C24 C 0.00000 0.30005 0.84684 1.00000
  C25 C 0.00000 0.69995 0.84684 1.00000
  C26 C 0.00000 0.30005 0.15316 1.00000
  C27 C 0.69995 0.15316 0.00000 1.00000
  C28 C 0.69995 0.84684 0.00000 1.00000
  C29 C 0.30005 0.15316 0.00000 1.00000
  C30 C 0.30005 0.84684 0.00000 1.00000
  C31 C 0.15316 0.00000 0.69995 1.00000
  C32 C 0.15316 0.00000 0.30005 1.00000
  C33 C 0.84684 0.00000 0.30005 1.00000
  C34 C 0.84684 0.00000 0.69995 1.00000
  C35 C 0.80005 0.50000 0.34684 1.00000
  C36 C 0.80005 0.50000 0.65316 1.00000
  C37 C 0.19995 0.50000 0.65316 1.00000
  C38 C 0.19995 0.50000 0.34684 1.00000
  C39 C 0.50000 0.34684 0.80005 1.00000
  C40 C 0.50000 0.65316 0.19995 1.00000
  C41 C 0.50000 0.34684 0.19995 1.00000
  C42 C 0.50000 0.65316 0.80005 1.00000
  C43 C 0.34684 0.80005 0.50000 1.00000
  C44 C 0.34684 0.19995 0.50000 1.00000
  C45 C 0.65316 0.80005 0.50000 1.00000
  C46 C 0.65316 0.19995 0.50000 1.00000
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