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K2RbAgF6

Alexandria ALEX

Alex-ID: agm004969872 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K2RbAgF6
Alex-ID
agm004969872
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
387.94
ų
Cell a
6.3508
Å
Cell b
6.7400
Å
Cell c
9.0644
Å
α angle
90.00
°
β angle
88.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2RbAgF6
K
4.00 · 20.0%
Rb
2.00 · 10.0%
Ag
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-2.3962
eV/atom
Corrected total energy
-77.0172
eV
Raw total energy
-77.0172
eV

Electronic Structure

Indirect band gap
0.7339
eV
Direct band gap
0.7815
eV
DOS at Fermi level
-0.5929
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D6_315_spg14

Decomposition

K3AgF6 KRb2AgF6

Computed at

2022-07-23 01:31:52.299727

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: agm004969872).

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 agm004969872
data_agm004969872
_cell_length_a     6.35082
_cell_length_b     6.74003
_cell_length_c     9.06445
_cell_angle_alpha  90.00000
_cell_angle_beta   88.97917
_cell_angle_gamma  90.00000
_cell_volume       387.93922
_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 0.01634 0.94749 0.26188 1.00000
  K2 K 0.51634 0.55251 0.76188 1.00000
  K3 K 0.98366 0.05251 0.73812 1.00000
  K4 K 0.48366 0.44749 0.23812 1.00000
  Rb1 Rb 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  F1 F 0.27407 0.66703 0.04289 1.00000
  F2 F 0.77407 0.83297 0.54289 1.00000
  F3 F 0.72593 0.33297 0.95711 1.00000
  F4 F 0.22593 0.16703 0.45711 1.00000
  F5 F 0.34158 0.74446 0.41292 1.00000
  F6 F 0.84158 0.75554 0.91292 1.00000
  F7 F 0.65842 0.25554 0.58708 1.00000
  F8 F 0.15842 0.24446 0.08708 1.00000
  F9 F 0.87801 0.57739 0.21257 1.00000
  F10 F 0.37801 0.92261 0.71257 1.00000
  F11 F 0.12199 0.42261 0.78743 1.00000
  F12 F 0.62199 0.07739 0.28743 1.00000
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