KCaGaH2OF6
Alexandria ALEXAlex-ID: agm006345596 · Space group: P2_1/c (#14)
Basic Information
Formula
KCaGaH2OF6
Alex-ID
agm006345596
Elements
6
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
593.15
ų
Cell a
5.7473
Å
Cell b
5.6374
Å
Cell c
18.3399
Å
α angle
90.00
°
β angle
93.42
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KCaGaH2OF6
K
4.00 · 8.3%
Ca
4.00 · 8.3%
Ga
4.00 · 8.3%
H
8.00 · 16.7%
O
4.00 · 8.3%
F
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0133
eV/atom
Formation energy
-2.9349
eV/atom
Corrected total energy
-245.2546
eV
Raw total energy
-242.4454
eV
Electronic Structure
Indirect band gap
5.8576
eV
Direct band gap
5.8925
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3089
μB
Additional Information
Prototype ID
ABCDE2F6_0_spg14
Decomposition
KGaH4(OF2)2 KGaF4 CaF2
Computed at
2024-12-10 22:34:18
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: agm006345596).
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 agm006345596
data_agm006345596
_cell_length_a 5.74729
_cell_length_b 5.63736
_cell_length_c 18.33988
_cell_angle_alpha 90.00000
_cell_angle_beta 93.42028
_cell_angle_gamma 90.00000
_cell_volume 593.14517
_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 0.25178 0.85294 0.25104 1.00000
K2 K 0.74822 0.35294 0.24896 1.00000
K3 K 0.74822 0.14706 0.74896 1.00000
K4 K 0.25178 0.64706 0.75104 1.00000
Ca1 Ca 0.29983 0.34336 0.41803 1.00000
Ca2 Ca 0.70017 0.84336 0.08197 1.00000
Ca3 Ca 0.70017 0.65664 0.58197 1.00000
Ca4 Ca 0.29983 0.15664 0.91803 1.00000
Ga1 Ga 0.76679 0.84883 0.37018 1.00000
Ga2 Ga 0.23321 0.34883 0.12982 1.00000
Ga3 Ga 0.23321 0.15117 0.62982 1.00000
Ga4 Ga 0.76679 0.65117 0.87018 1.00000
H1 H 0.79941 0.41004 0.44400 1.00000
H2 H 0.20059 0.91004 0.05600 1.00000
H3 H 0.20059 0.58996 0.55600 1.00000
H4 H 0.79941 0.08996 0.94400 1.00000
H5 H 0.74491 0.18147 0.49048 1.00000
H6 H 0.25509 0.68147 0.00952 1.00000
H7 H 0.25509 0.81853 0.50952 1.00000
H8 H 0.74491 0.31853 0.99048 1.00000
O1 O 0.70856 0.35265 0.48481 1.00000
O2 O 0.29144 0.85265 0.01519 1.00000
O3 O 0.29144 0.64735 0.51519 1.00000
O4 O 0.70856 0.14735 0.98481 1.00000
F1 F 0.96467 0.56686 0.38391 1.00000
F2 F 0.03533 0.06686 0.11609 1.00000
F3 F 0.03533 0.43314 0.61609 1.00000
F4 F 0.96467 0.93314 0.88391 1.00000
F5 F 0.50551 0.62944 0.36201 1.00000
F6 F 0.49449 0.12944 0.13799 1.00000
F7 F 0.49449 0.37056 0.63799 1.00000
F8 F 0.50551 0.87056 0.86201 1.00000
F9 F 0.02729 0.06160 0.37632 1.00000
F10 F 0.97271 0.56160 0.12368 1.00000
F11 F 0.97271 0.93840 0.62368 1.00000
F12 F 0.02729 0.43840 0.87632 1.00000
F13 F 0.54353 0.10366 0.35683 1.00000
F14 F 0.45647 0.60366 0.14317 1.00000
F15 F 0.45647 0.89634 0.64317 1.00000
F16 F 0.54353 0.39634 0.85683 1.00000
F17 F 0.78673 0.83436 0.26748 1.00000
F18 F 0.21327 0.33436 0.23252 1.00000
F19 F 0.21327 0.16564 0.73252 1.00000
F20 F 0.78673 0.66564 0.76748 1.00000
F21 F 0.74549 0.87198 0.47529 1.00000
F22 F 0.25451 0.37198 0.02471 1.00000
F23 F 0.25451 0.12802 0.52471 1.00000
F24 F 0.74549 0.62802 0.97529 1.00000
