KNaTiH2O3F4
Alexandria ALEXAlex-ID: agm005223891 · Space group: P2_1/c (#14)
Basic Information
Formula
KNaTiH2O3F4
Alex-ID
agm005223891
Elements
6
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
717.54
ų
Cell a
10.8755
Å
Cell b
10.6080
Å
Cell c
6.2791
Å
α angle
90.00
°
β angle
90.00
°
γ angle
97.90
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KNaTiH2O3F4
K
4.00 · 8.3%
Na
4.00 · 8.3%
Ti
4.00 · 8.3%
H
8.00 · 16.7%
O
12.00 · 25.0%
F
16.00 · 33.3%
Energy & Stability
Energy above hull
0.2376
eV/atom
Formation energy
-2.4248
eV/atom
Corrected total energy
-265.8017
eV
Raw total energy
-257.3743
eV
Electronic Structure
Indirect band gap
0.8551
eV
Direct band gap
0.8551
eV
DOS at Fermi level
-0.4334
Total magnetisation
4.0068
μB
Additional Information
Prototype ID
ABCD2E3F4_8_spg14
Decomposition
KNaTiF6 Na2TiF6 TiO4 K2NaTiOF5 KO12 H2O
Computed at
2024-10-19 08:09:40
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: agm005223891).
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 agm005223891
data_agm005223891
_cell_length_a 10.87553
_cell_length_b 10.60796
_cell_length_c 6.27913
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 97.89611
_cell_volume 717.53757
_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 0.37091 0.34180 0.72162 1.00000
K2 K 0.62909 0.15820 0.22162 1.00000
K3 K 0.62909 0.65820 0.27838 1.00000
K4 K 0.37091 0.84180 0.77838 1.00000
Na1 Na 0.04827 0.71945 0.45842 1.00000
Na2 Na 0.95173 0.78055 0.95842 1.00000
Na3 Na 0.95173 0.28055 0.54158 1.00000
Na4 Na 0.04827 0.21945 0.04158 1.00000
Ti1 Ti 0.15548 0.54242 0.94804 1.00000
Ti2 Ti 0.84452 0.95758 0.44804 1.00000
Ti3 Ti 0.84452 0.45758 0.05196 1.00000
Ti4 Ti 0.15548 0.04242 0.55196 1.00000
H1 H 0.36081 0.97252 0.32772 1.00000
H2 H 0.63919 0.52748 0.82772 1.00000
H3 H 0.63919 0.02748 0.67228 1.00000
H4 H 0.36081 0.47252 0.17228 1.00000
H5 H 0.01481 0.49453 0.44755 1.00000
H6 H 0.98519 0.00547 0.94755 1.00000
H7 H 0.98519 0.50547 0.55245 1.00000
H8 H 0.01481 0.99453 0.05245 1.00000
O1 O 0.42310 0.91611 0.21365 1.00000
O2 O 0.57690 0.58389 0.71365 1.00000
O3 O 0.57690 0.08389 0.78635 1.00000
O4 O 0.42310 0.41611 0.28635 1.00000
O5 O 0.30020 0.52204 0.04230 1.00000
O6 O 0.69980 0.97796 0.54230 1.00000
O7 O 0.69980 0.47796 0.95770 1.00000
O8 O 0.30020 0.02204 0.45770 1.00000
O9 O 0.45047 0.82050 0.33747 1.00000
O10 O 0.54953 0.67950 0.83747 1.00000
O11 O 0.54953 0.17950 0.66253 1.00000
O12 O 0.45047 0.32050 0.16253 1.00000
F1 F 0.04603 0.43465 0.14799 1.00000
F2 F 0.95397 0.06535 0.64799 1.00000
F3 F 0.95397 0.56535 0.85201 1.00000
F4 F 0.04603 0.93465 0.35201 1.00000
F5 F 0.19487 0.64192 0.70128 1.00000
F6 F 0.80513 0.85808 0.20128 1.00000
F7 F 0.80513 0.35808 0.29872 1.00000
F8 F 0.19487 0.14192 0.79872 1.00000
F9 F 0.12690 0.68928 0.11092 1.00000
F10 F 0.87310 0.81072 0.61092 1.00000
F11 F 0.87310 0.31072 0.88908 1.00000
F12 F 0.12690 0.18928 0.38908 1.00000
F13 F 0.12925 0.39123 0.77519 1.00000
F14 F 0.87075 0.10877 0.27519 1.00000
F15 F 0.87075 0.60877 0.22481 1.00000
F16 F 0.12925 0.89123 0.72481 1.00000
