Navigation

HEAS Data Platform · Materials Science Database

K2BaCr3F12

Alexandria ALEX

Alex-ID: agm004498412 · Space group: R-3m (#166)

Basic Information

Formula
K2BaCr3F12
Alex-ID
agm004498412
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
300.64
ų
Cell a
7.3598
Å
Cell b
7.3598
Å
Cell c
7.3598
Å
α angle
63.00
°
β angle
63.00
°
γ angle
63.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2BaCr3F12
K
2.00 · 11.1%
Ba
1.00 · 5.6%
Cr
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-3.2314
eV/atom
Corrected total energy
-108.2085
eV
Raw total energy
-102.1695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4693
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C3D12_102_spg166

Decomposition

K2Cr2F7 KBaCr2F9 Ba7Cr7F34

Computed at

2022-06-19 10:04:33.263346

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: agm004498412).

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 agm004498412
data_agm004498412
_cell_length_a     7.35985
_cell_length_b     7.35985
_cell_length_c     7.35985
_cell_angle_alpha  62.99537
_cell_angle_beta   62.99537
_cell_angle_gamma  62.99537
_cell_volume       300.64407
_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 0.62499 0.62499 0.62499 1.00000
  K2 K 0.37501 0.37501 0.37501 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  F1 F 0.27061 0.27061 0.89899 1.00000
  F2 F 0.86914 0.86914 0.43397 1.00000
  F3 F 0.43397 0.86914 0.86914 1.00000
  F4 F 0.89899 0.27061 0.27061 1.00000
  F5 F 0.86914 0.43397 0.86914 1.00000
  F6 F 0.27061 0.89899 0.27061 1.00000
  F7 F 0.72939 0.72939 0.10101 1.00000
  F8 F 0.13086 0.13086 0.56603 1.00000
  F9 F 0.56603 0.13086 0.13086 1.00000
  F10 F 0.10101 0.72939 0.72939 1.00000
  F11 F 0.13086 0.56603 0.13086 1.00000
  F12 F 0.72939 0.10101 0.72939 1.00000
Get direct link