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K2BaF9

Alexandria ALEX

Alex-ID: agm101281144 · Space group: P1 (#1)

Basic Information

Formula
K2BaF9
Alex-ID
agm101281144
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
218.75
ų
Cell a
4.4600
Å
Cell b
7.4070
Å
Cell c
7.3320
Å
α angle
64.70
°
β angle
92.01
°
γ angle
89.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2BaF9
K
2.00 · 16.7%
Ba
1.00 · 8.3%
F
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1153
eV/atom
Formation energy
-2.1957
eV/atom
Corrected total energy
-43.2602
eV
Raw total energy
-43.2602
eV

Electronic Structure

Indirect band gap
0.9581
eV
Direct band gap
0.9903
eV
DOS at Fermi level
-0.0995
Total magnetisation
5.1049
μB

Additional Information

Prototype ID

AB2C9_8_spg191

Decomposition

BaF6 KF3 BaF2

Computed at

2025-05-19 14:17:25

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: agm101281144).

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 agm101281144
data_agm101281144
_cell_length_a     4.46004
_cell_length_b     7.40700
_cell_length_c     7.33200
_cell_angle_alpha  64.69537
_cell_angle_beta   92.00935
_cell_angle_gamma  89.38438
_cell_volume       218.75176
_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 0.07132 0.64773 0.70037 1.00000
  K2 K 0.52361 0.35250 0.33608 1.00000
  Ba1 Ba 0.91973 0.01918 0.98110 1.00000
  F1 F 0.52180 0.78176 0.45234 1.00000
  F2 F 0.83810 0.68369 0.33220 1.00000
  F3 F 0.78167 0.36958 0.99551 1.00000
  F4 F 0.44411 0.30179 0.84515 1.00000
  F5 F 0.04222 0.28293 0.58444 1.00000
  F6 F 0.41982 0.03497 0.21335 1.00000
  F7 F 0.15382 0.64219 0.07115 1.00000
  F8 F 0.86121 0.03348 0.60146 1.00000
  F9 F 0.42259 0.85020 0.88686 1.00000
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