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KScCoF6

Alexandria ALEX

Alex-ID: agm065978950 · Space group: P-31c (#163)

Basic Information

Formula
KScCoF6
Alex-ID
agm065978950
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
300.26
ų
Cell a
5.5183
Å
Cell b
5.5183
Å
Cell c
11.3858
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KScCoF6
K
2.00 · 11.1%
Sc
2.00 · 11.1%
Co
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-3.4062
eV/atom
Corrected total energy
-107.4733
eV
Raw total energy
-103.7253
eV

Electronic Structure

Indirect band gap
3.3733
eV
Direct band gap
3.3751
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD6_119_spg163

Decomposition

KScF4 CoF2

Computed at

2025-01-17 23:20:41

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: agm065978950).

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 agm065978950
data_agm065978950
_cell_length_a     5.51829
_cell_length_b     5.51829
_cell_length_c     11.38577
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       300.26353
_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 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.66667 0.33333 0.25000 1.00000
  Sc2 Sc 0.33333 0.66667 0.75000 1.00000
  Co1 Co 0.33333 0.66667 0.25000 1.00000
  Co2 Co 0.66667 0.33333 0.75000 1.00000
  F1 F 0.62779 0.62407 0.15302 1.00000
  F2 F 0.99628 0.37221 0.15302 1.00000
  F3 F 0.37221 0.99628 0.65302 1.00000
  F4 F 0.00372 0.62779 0.84698 1.00000
  F5 F 0.37593 0.37221 0.34698 1.00000
  F6 F 0.99628 0.62407 0.34698 1.00000
  F7 F 0.62407 0.99628 0.84698 1.00000
  F8 F 0.62779 0.00372 0.34698 1.00000
  F9 F 0.00372 0.37593 0.65302 1.00000
  F10 F 0.37593 0.00372 0.15302 1.00000
  F11 F 0.62407 0.62779 0.65302 1.00000
  F12 F 0.37221 0.37593 0.84698 1.00000
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