Navigation

HEAS Data Platform · Materials Science Database

KCuB2F8

Alexandria ALEX

Alex-ID: agm004875597 · Space group: R-3 (#148)

Basic Information

Formula
KCuB2F8
Alex-ID
agm004875597
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
159.66
ų
Cell a
4.9700
Å
Cell b
4.9700
Å
Cell c
7.9959
Å
α angle
71.89
°
β angle
71.89
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCuB2F8
K
1.00 · 8.3%
Cu
1.00 · 8.3%
B
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-2.8886
eV/atom
Corrected total energy
-64.6442
eV
Raw total energy
-64.6442
eV

Electronic Structure

Indirect band gap
1.6309
eV
Direct band gap
1.6345
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.1099
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

CuBF5 KBF4 Cu BF3

Computed at

2022-08-10 06:18:58.041181

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: agm004875597).

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 agm004875597
data_agm004875597
_cell_length_a     4.97004
_cell_length_b     4.97004
_cell_length_c     7.99593
_cell_angle_alpha  71.89342
_cell_angle_beta   71.89342
_cell_angle_gamma  60.00000
_cell_volume       159.65501
_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 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  B1 B 0.25177 0.25177 0.24469 1.00000
  B2 B 0.74823 0.74823 0.75531 1.00000
  F1 F 0.18827 0.18827 0.43518 1.00000
  F2 F 0.54023 0.27609 0.18431 1.00000
  F3 F 0.81173 0.81173 0.56482 1.00000
  F4 F 0.99936 0.54023 0.18431 1.00000
  F5 F 0.00064 0.45977 0.81569 1.00000
  F6 F 0.27609 0.99936 0.18431 1.00000
  F7 F 0.72391 0.00064 0.81569 1.00000
  F8 F 0.45977 0.72391 0.81569 1.00000
Get direct link