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K2BaF6

Alexandria ALEX

Alex-ID: agm002269845 · Space group: C2/m (#12)

Basic Information

Formula
K2BaF6
Alex-ID
agm002269845
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.98
ų
Cell a
4.4969
Å
Cell b
6.9852
Å
Cell c
6.9852
Å
α angle
124.42
°
β angle
89.21
°
γ angle
90.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2BaF6
K
2.00 · 22.2%
Ba
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1188
eV/atom
Formation energy
-2.7494
eV/atom
Corrected total energy
-37.3955
eV
Raw total energy
-37.3955
eV

Electronic Structure

Indirect band gap
0.5359
eV
Direct band gap
0.5856
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

AB2C6_336_spg12

Decomposition

KF3 BaF2 KF

Computed at

2018-10-02 07:24:21

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: agm002269845).

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 agm002269845
data_agm002269845
_cell_length_a     4.49692
_cell_length_b     6.98524
_cell_length_c     6.98524
_cell_angle_alpha  124.41921
_cell_angle_beta   89.21031
_cell_angle_gamma  90.78969
_cell_volume       180.98332
_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 0.36051 0.67861 0.32139 1.00000
  K2 K 0.63949 0.32139 0.67861 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  F1 F 0.14647 0.21854 0.45298 1.00000
  F2 F 0.48782 0.12120 0.87880 1.00000
  F3 F 0.14647 0.54702 0.78146 1.00000
  F4 F 0.85353 0.78146 0.54702 1.00000
  F5 F 0.51218 0.87880 0.12120 1.00000
  F6 F 0.85353 0.45298 0.21854 1.00000
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