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K3Rb4BaF8

Alexandria ALEX

Alex-ID: agm004717543 · Space group: R-3m (#166)

Basic Information

Formula
K3Rb4BaF8
Alex-ID
agm004717543
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
381.73
ų
Cell a
8.0933
Å
Cell b
8.1937
Å
Cell c
8.0929
Å
α angle
119.60
°
β angle
120.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Rb4BaF8
K
3.00 · 18.8%
Rb
4.00 · 25.0%
Ba
1.00 · 6.3%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0923
eV/atom
Formation energy
-2.8830
eV/atom
Corrected total energy
-66.5922
eV
Raw total energy
-66.5922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3229
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

RbF KF Rb BaF2

Computed at

2023-02-12 00:07:33.727869

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: agm004717543).

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 agm004717543
data_agm004717543
_cell_length_a     8.09326
_cell_length_b     8.19370
_cell_length_c     8.09289
_cell_angle_alpha  119.60289
_cell_angle_beta   120.00521
_cell_angle_gamma  89.99618
_cell_volume       381.72697
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.50000 0.50000 0.50000 1.00000
  K3 K 0.00000 0.50000 0.50000 1.00000
  Rb1 Rb 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Rb4 Rb 0.00000 0.00000 0.50000 1.00000
  Ba1 Ba 0.00000 0.50000 0.00000 1.00000
  F1 F 0.22957 0.71761 0.98809 1.00000
  F2 F 0.22963 0.71768 0.45923 1.00000
  F3 F 0.25560 0.26683 0.51121 1.00000
  F4 F 0.75850 0.71762 0.98807 1.00000
  F5 F 0.24150 0.28238 0.01193 1.00000
  F6 F 0.74440 0.73317 0.48879 1.00000
  F7 F 0.77037 0.28232 0.54077 1.00000
  F8 F 0.77043 0.28239 0.01191 1.00000
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