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KBa2Zn3F12

Alexandria ALEX

Alex-ID: agm004497663 · Space group: R-3m (#166)

Basic Information

Formula
KBa2Zn3F12
Alex-ID
agm004497663
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
278.65
ų
Cell a
7.1884
Å
Cell b
7.1884
Å
Cell c
7.1884
Å
α angle
62.74
°
β angle
62.74
°
γ angle
62.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa2Zn3F12
K
1.00 · 5.6%
Ba
2.00 · 11.1%
Zn
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-3.0380
eV/atom
Corrected total energy
-80.5128
eV
Raw total energy
-80.5128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0408
eV
DOS at Fermi level
11.7391
Total magnetisation
1.0995
μB

Additional Information

Prototype ID

AB2C3D12_102_spg166

Decomposition

K2Zn2F7 BaZn2F6 KF3 BaF2

Computed at

2022-06-21 12:55:01.759905

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: agm004497663).

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 agm004497663
data_agm004497663
_cell_length_a     7.18845
_cell_length_b     7.18845
_cell_length_c     7.18845
_cell_angle_alpha  62.73678
_cell_angle_beta   62.73678
_cell_angle_gamma  62.73678
_cell_volume       278.64866
_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
  Ba1 Ba 0.61445 0.61445 0.61445 1.00000
  Ba2 Ba 0.38555 0.38555 0.38555 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  F1 F 0.28098 0.28098 0.86356 1.00000
  F2 F 0.85647 0.85647 0.45069 1.00000
  F3 F 0.45069 0.85647 0.85647 1.00000
  F4 F 0.86356 0.28098 0.28098 1.00000
  F5 F 0.85647 0.45069 0.85647 1.00000
  F6 F 0.28098 0.86356 0.28098 1.00000
  F7 F 0.71902 0.71902 0.13644 1.00000
  F8 F 0.14353 0.14353 0.54931 1.00000
  F9 F 0.54931 0.14353 0.14353 1.00000
  F10 F 0.13644 0.71902 0.71902 1.00000
  F11 F 0.14353 0.54931 0.14353 1.00000
  F12 F 0.71902 0.13644 0.71902 1.00000
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