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HEAS Data Platform · Materials Science Database

KBa2Ni2F9

Alexandria ALEX

Alex-ID: agm005290617 · Space group: R3m (#160)

Basic Information

Formula
KBa2Ni2F9
Alex-ID
agm005290617
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
207.26
ų
Cell a
7.7925
Å
Cell b
7.7925
Å
Cell c
7.7925
Å
α angle
43.98
°
β angle
43.98
°
γ angle
43.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa2Ni2F9
K
1.00 · 7.1%
Ba
2.00 · 14.3%
Ni
2.00 · 14.3%
F
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-3.1341
eV/atom
Corrected total energy
-73.1783
eV
Raw total energy
-68.8503
eV

Electronic Structure

Indirect band gap
4.9588
eV
Direct band gap
5.0051
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9981
μB

Additional Information

Prototype ID

AB2C2D9_3_spg160

Decomposition

BaNi2F6 KNiF3 BaF2

Computed at

2023-05-06 15:21:18.495696

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: agm005290617).

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 agm005290617
data_agm005290617
_cell_length_a     7.79251
_cell_length_b     7.79251
_cell_length_c     7.79251
_cell_angle_alpha  43.98321
_cell_angle_beta   43.98321
_cell_angle_gamma  43.98321
_cell_volume       207.25827
_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 0.21159 0.21159 0.21159 1.00000
  Ba1 Ba 0.99871 0.99871 0.99871 1.00000
  Ba2 Ba 0.79336 0.79336 0.79336 1.00000
  Ni1 Ni 0.39064 0.39064 0.39064 1.00000
  Ni2 Ni 0.60614 0.60614 0.60614 1.00000
  F1 F 0.26852 0.77593 0.26852 1.00000
  F2 F 0.26852 0.26852 0.77593 1.00000
  F3 F 0.77593 0.26852 0.26852 1.00000
  F4 F 0.73167 0.21942 0.73167 1.00000
  F5 F 0.73167 0.73167 0.21942 1.00000
  F6 F 0.21942 0.73167 0.73167 1.00000
  F7 F 0.50462 0.50462 0.99458 1.00000
  F8 F 0.99458 0.50462 0.50462 1.00000
  F9 F 0.50462 0.99458 0.50462 1.00000
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