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K4Rb3F8

Alexandria ALEX

Alex-ID: agm005698998 · Space group: C2/m (#12)

Basic Information

Formula
K4Rb3F8
Alex-ID
agm005698998
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.40
ų
Cell a
7.8464
Å
Cell b
7.8944
Å
Cell c
7.8944
Å
α angle
90.14
°
β angle
119.80
°
γ angle
119.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Rb3F8
K
4.00 · 26.7%
Rb
3.00 · 20.0%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-2.7453
eV/atom
Corrected total energy
-59.8558
eV
Raw total energy
-59.8558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
28.0729
Total magnetisation
1.3240
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

RbF3 RbF KF

Computed at

2023-06-29 18:22:53.874274

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: agm005698998).

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 agm005698998
data_agm005698998
_cell_length_a     7.84636
_cell_length_b     7.89437
_cell_length_c     7.89436
_cell_angle_alpha  90.14175
_cell_angle_beta   119.80229
_cell_angle_gamma  119.80230
_cell_volume       347.40387
_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 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.00000 0.00000 0.50000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  F1 F 0.46455 0.22685 0.22685 1.00000
  F2 F 0.00000 0.76724 0.23276 1.00000
  F3 F 0.99070 0.22779 0.22779 1.00000
  F4 F 0.50000 0.75434 0.24566 1.00000
  F5 F 0.50000 0.24566 0.75434 1.00000
  F6 F 0.00930 0.77221 0.77221 1.00000
  F7 F 1.00000 0.23276 0.76724 1.00000
  F8 F 0.53545 0.77315 0.77315 1.00000
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