KRb2GaF6
Alexandria ALEXAlex-ID: agm005244290 · Space group: I4/m (#87)
Basic Information
Formula
KRb2GaF6
Alex-ID
agm005244290
Elements
4
Sites
50
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
881.94
ų
Cell a
10.8657
Å
Cell b
10.8657
Å
Cell c
10.8657
Å
α angle
99.94
°
β angle
99.94
°
γ angle
130.90
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KRb2GaF6
K
5.00 · 10.0%
Rb
10.00 · 20.0%
Ga
5.00 · 10.0%
F
30.00 · 60.0%
Energy & Stability
Energy above hull
0.0029
eV/atom
Formation energy
-3.0891
eV/atom
Corrected total energy
-227.4040
eV
Raw total energy
-227.4040
eV
Electronic Structure
Indirect band gap
5.9082
eV
Direct band gap
5.9082
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3629
μB
Additional Information
Prototype ID
ABC2D6_2694_spg2
Decomposition
KRb2GaF6
Computed at
2024-10-04 11:52:52
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: agm005244290).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005244290
data_agm005244290
_cell_length_a 10.86569
_cell_length_b 10.86569
_cell_length_c 10.86569
_cell_angle_alpha 99.93920
_cell_angle_beta 99.93920
_cell_angle_gamma 130.90404
_cell_volume 881.94316
_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 0.73359 0.08744 0.82103 1.00000
K3 K 0.91256 0.73359 0.64616 1.00000
K4 K 0.26641 0.91256 0.17897 1.00000
K5 K 0.08744 0.26641 0.35384 1.00000
Rb1 Rb 0.25000 0.75000 0.50000 1.00000
Rb2 Rb 0.75000 0.25000 0.50000 1.00000
Rb3 Rb 0.37955 0.06023 0.89316 1.00000
Rb4 Rb 0.48640 0.37955 0.31933 1.00000
Rb5 Rb 0.16707 0.48640 0.10684 1.00000
Rb6 Rb 0.06023 0.16707 0.68067 1.00000
Rb7 Rb 0.62045 0.93977 0.10684 1.00000
Rb8 Rb 0.51360 0.62045 0.68067 1.00000
Rb9 Rb 0.83293 0.51360 0.89316 1.00000
Rb10 Rb 0.93977 0.83293 0.31933 1.00000
Ga1 Ga 0.00000 0.00000 0.00000 1.00000
Ga2 Ga 0.19733 0.59537 0.79270 1.00000
Ga3 Ga 0.40463 0.19733 0.60196 1.00000
Ga4 Ga 0.80267 0.40463 0.20730 1.00000
Ga5 Ga 0.59537 0.80267 0.39804 1.00000
F1 F 0.06205 0.87578 0.93783 1.00000
F2 F 0.12422 0.06205 0.18627 1.00000
F3 F 0.93795 0.12422 0.06217 1.00000
F4 F 0.87578 0.93795 0.81373 1.00000
F5 F 0.21334 0.21334 0.00000 1.00000
F6 F 0.78666 0.78666 0.00000 1.00000
F7 F 0.32752 0.55133 0.87886 1.00000
F8 F 0.44867 0.32752 0.77619 1.00000
F9 F 0.67248 0.44867 0.12114 1.00000
F10 F 0.55133 0.67248 0.22381 1.00000
F11 F 0.15435 0.46303 0.61738 1.00000
F12 F 0.53697 0.15435 0.69132 1.00000
F13 F 0.84565 0.53697 0.38262 1.00000
F14 F 0.46303 0.84565 0.30868 1.00000
F15 F 0.06783 0.63784 0.70567 1.00000
F16 F 0.36216 0.06783 0.42999 1.00000
F17 F 0.93217 0.36216 0.29433 1.00000
F18 F 0.63784 0.93217 0.57001 1.00000
F19 F 0.24311 0.72690 0.97001 1.00000
F20 F 0.27310 0.24311 0.51621 1.00000
F21 F 0.75689 0.27310 0.02999 1.00000
F22 F 0.72690 0.75689 0.48379 1.00000
F23 F 0.41608 0.81189 0.79656 1.00000
F24 F 0.61952 0.41608 0.60418 1.00000
F25 F 0.01533 0.61952 0.20344 1.00000
F26 F 0.81189 0.01533 0.39582 1.00000
F27 F 0.58392 0.18811 0.20344 1.00000
F28 F 0.38048 0.58392 0.39582 1.00000
F29 F 0.98467 0.38048 0.79656 1.00000
F30 F 0.18811 0.98467 0.60418 1.00000
