KCaInH2OF6
Alexandria ALEXAlex-ID: agm006345926 · Space group: C2/c (#15)
Basic Information
Formula
KCaInH2OF6
Alex-ID
agm006345926
Elements
6
Sites
48
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
633.00
ų
Cell a
8.6939
Å
Cell b
8.6939
Å
Cell c
10.6898
Å
α angle
62.46
°
β angle
117.54
°
γ angle
98.46
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KCaInH2OF6
K
4.00 · 8.3%
Ca
4.00 · 8.3%
In
4.00 · 8.3%
H
8.00 · 16.7%
O
4.00 · 8.3%
F
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0209
eV/atom
Formation energy
-2.8729
eV/atom
Corrected total energy
-241.2383
eV
Raw total energy
-238.4291
eV
Electronic Structure
Indirect band gap
4.8043
eV
Direct band gap
4.8043
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2688
μB
Additional Information
Prototype ID
ABCDE2F6_1_spg15
Decomposition
KIn2F7 K5In3F14 KInH4(OF2)2 CaF2
Computed at
2024-12-21 14:59:54
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: agm006345926).
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 agm006345926
data_agm006345926
_cell_length_a 8.69389
_cell_length_b 8.69389
_cell_length_c 10.68980
_cell_angle_alpha 62.46400
_cell_angle_beta 117.53600
_cell_angle_gamma 98.45679
_cell_volume 633.00202
_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 0.25375 0.49637 0.51106 1.00000
K2 K 0.50363 0.74625 0.01106 1.00000
K3 K 0.49637 0.25375 0.98894 1.00000
K4 K 0.74625 0.50363 0.48894 1.00000
Ca1 Ca 0.92407 0.92407 0.25000 1.00000
Ca2 Ca 0.07593 0.07593 0.75000 1.00000
Ca3 Ca 0.31958 0.31958 0.25000 1.00000
Ca4 Ca 0.68042 0.68042 0.75000 1.00000
In1 In 0.60903 0.14665 0.75226 1.00000
In2 In 0.85335 0.39097 0.25226 1.00000
In3 In 0.14665 0.60903 0.74774 1.00000
In4 In 0.39097 0.85335 0.24774 1.00000
H1 H 0.21578 0.99561 0.52121 1.00000
H2 H 0.00439 0.78422 0.02121 1.00000
H3 H 0.31392 0.92589 0.46453 1.00000
H4 H 0.07411 0.68608 0.96453 1.00000
H5 H 0.99561 0.21578 0.97879 1.00000
H6 H 0.78422 0.00439 0.47879 1.00000
H7 H 0.92589 0.31392 0.03547 1.00000
H8 H 0.68608 0.07411 0.53547 1.00000
O1 O 0.22339 0.01505 0.42605 1.00000
O2 O 0.98495 0.77661 0.92605 1.00000
O3 O 0.01505 0.22339 0.07395 1.00000
O4 O 0.77661 0.98495 0.57395 1.00000
F1 F 0.39886 0.10844 0.21923 1.00000
F2 F 0.89156 0.60114 0.71923 1.00000
F3 F 0.64884 0.84111 0.28250 1.00000
F4 F 0.15889 0.35116 0.78250 1.00000
F5 F 0.69536 0.03740 0.99851 1.00000
F6 F 0.96260 0.30464 0.49851 1.00000
F7 F 0.54029 0.22834 0.50977 1.00000
F8 F 0.77166 0.45971 0.00977 1.00000
F9 F 0.83843 0.12857 0.29320 1.00000
F10 F 0.87143 0.16157 0.79320 1.00000
F11 F 0.59345 0.39879 0.21569 1.00000
F12 F 0.60121 0.40655 0.71569 1.00000
F13 F 0.10844 0.39886 0.28077 1.00000
F14 F 0.60114 0.89156 0.78077 1.00000
F15 F 0.84111 0.64884 0.21750 1.00000
F16 F 0.35116 0.15889 0.71750 1.00000
F17 F 0.03740 0.69536 0.50149 1.00000
F18 F 0.30464 0.96260 0.00149 1.00000
F19 F 0.22834 0.54029 0.99023 1.00000
F20 F 0.45971 0.77166 0.49023 1.00000
F21 F 0.12857 0.83843 0.20680 1.00000
F22 F 0.16157 0.87143 0.70680 1.00000
F23 F 0.39879 0.59345 0.28431 1.00000
F24 F 0.40655 0.60121 0.78431 1.00000
