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HEAS Data Platform · Materials Science Database

K(BC3)4

Alexandria ALEX

Alex-ID: agm071336775 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
K(BC3)4
Alex-ID
agm071336775
Elements
3
Sites
34
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
254.31
ų
Cell a
10.1373
Å
Cell b
10.1373
Å
Cell c
10.1373
Å
α angle
150.35
°
β angle
150.35
°
γ angle
42.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(BC3)4
K
2.00 · 5.9%
B
8.00 · 23.5%
C
24.00 · 70.6%

Energy & Stability

Energy above hull
0.4146
eV/atom
Formation energy
0.3625
eV/atom
Corrected total energy
-264.6721
eV
Raw total energy
-264.6721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3717
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C12_286_spg141

Decomposition

B4C C KC8

Computed at

2024-08-05 11:13:03.483048

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: agm071336775).

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 agm071336775
data_agm071336775
_cell_length_a     10.13732
_cell_length_b     10.13732
_cell_length_c     10.13732
_cell_angle_alpha  150.35079
_cell_angle_beta   150.35079
_cell_angle_gamma  42.42672
_cell_volume       254.31098
_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 0.75000 0.25000 0.50000 1.00000
  B1 B 0.37500 0.82235 0.94735 1.00000
  B2 B 0.37500 0.42765 0.55265 1.00000
  B3 B 0.87500 0.42765 0.05265 1.00000
  B4 B 0.87500 0.82235 0.44735 1.00000
  B5 B 0.17765 0.62500 0.05265 1.00000
  B6 B 0.57235 0.62500 0.44735 1.00000
  B7 B 0.57235 0.12500 0.94735 1.00000
  B8 B 0.17765 0.12500 0.55265 1.00000
  C1 C 0.50412 0.71735 0.21323 1.00000
  C2 C 0.24588 0.53265 0.28677 1.00000
  C3 C 0.50412 0.29090 0.78677 1.00000
  C4 C 0.24588 0.95910 0.71323 1.00000
  C5 C 0.04090 0.75412 0.28677 1.00000
  C6 C 0.70910 0.49588 0.21323 1.00000
  C7 C 0.46735 0.75412 0.71323 1.00000
  C8 C 0.28265 0.49588 0.78677 1.00000
  C9 C 0.43869 0.80409 0.36540 1.00000
  C10 C 0.31131 0.44591 0.13460 1.00000
  C11 C 0.43869 0.07329 0.63460 1.00000
  C12 C 0.31131 0.17671 0.86540 1.00000
  C13 C 0.82329 0.68869 0.13460 1.00000
  C14 C 0.92671 0.56131 0.36540 1.00000
  C15 C 0.55409 0.68869 0.86540 1.00000
  C16 C 0.19591 0.56131 0.63460 1.00000
  C17 C 0.58086 0.92449 0.34363 1.00000
  C18 C 0.16914 0.32551 0.15637 1.00000
  C19 C 0.58086 0.23724 0.65637 1.00000
  C20 C 0.16914 0.01276 0.84363 1.00000
  C21 C 0.98724 0.83086 0.15637 1.00000
  C22 C 0.76276 0.41914 0.34363 1.00000
  C23 C 0.67449 0.83086 0.84363 1.00000
  C24 C 0.07551 0.41914 0.65637 1.00000
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