KBaFeH2OF6
Alexandria ALEXAlex-ID: agm006346010 · Space group: C2/c (#15)
Basic Information
Formula
KBaFeH2OF6
Alex-ID
agm006346010
Elements
6
Sites
48
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
690.09
ų
Cell a
8.9585
Å
Cell b
8.9585
Å
Cell c
10.8712
Å
α angle
62.96
°
β angle
117.04
°
γ angle
98.31
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KBaFeH2OF6
K
4.00 · 8.3%
Ba
4.00 · 8.3%
Fe
4.00 · 8.3%
H
8.00 · 16.7%
O
4.00 · 8.3%
F
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0047
eV/atom
Formation energy
-2.8663
eV/atom
Corrected total energy
-263.3781
eV
Raw total energy
-249.6369
eV
Electronic Structure
Indirect band gap
3.9621
eV
Direct band gap
3.9780
eV
DOS at Fermi level
0.0000
Total magnetisation
19.7682
μB
Additional Information
Prototype ID
ABCDE2F6_1_spg15
Decomposition
K2FeH2OF5 K2Ba3Fe2F14 BaFeF5 H2O
Computed at
2025-03-11 07:44:58
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: agm006346010).
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 agm006346010
data_agm006346010
_cell_length_a 8.95845
_cell_length_b 8.95845
_cell_length_c 10.87121
_cell_angle_alpha 62.96493
_cell_angle_beta 117.03507
_cell_angle_gamma 98.31270
_cell_volume 690.08566
_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 0.26010 0.49475 0.50420 1.00000
K2 K 0.50525 0.73990 0.00420 1.00000
K3 K 0.49475 0.26010 0.99580 1.00000
K4 K 0.73990 0.50525 0.49580 1.00000
Ba1 Ba 0.91880 0.91880 0.25000 1.00000
Ba2 Ba 0.08120 0.08120 0.75000 1.00000
Ba3 Ba 0.31356 0.31356 0.25000 1.00000
Ba4 Ba 0.68644 0.68644 0.75000 1.00000
Fe1 Fe 0.60553 0.15682 0.75584 1.00000
Fe2 Fe 0.84318 0.39447 0.25584 1.00000
Fe3 Fe 0.15682 0.60553 0.74416 1.00000
Fe4 Fe 0.39447 0.84318 0.24416 1.00000
H1 H 0.23449 0.95071 0.54002 1.00000
H2 H 0.04929 0.76551 0.04002 1.00000
H3 H 0.31711 0.90767 0.45755 1.00000
H4 H 0.09233 0.68289 0.95755 1.00000
H5 H 0.95071 0.23449 0.95998 1.00000
H6 H 0.76551 0.04929 0.45998 1.00000
H7 H 0.90767 0.31711 0.04245 1.00000
H8 H 0.68289 0.09233 0.54245 1.00000
O1 O 0.24047 0.99124 0.44128 1.00000
O2 O 0.00876 0.75953 0.94128 1.00000
O3 O 0.99124 0.24047 0.05872 1.00000
O4 O 0.75953 0.00876 0.55872 1.00000
F1 F 0.39483 0.07445 0.21415 1.00000
F2 F 0.92555 0.60517 0.71415 1.00000
F3 F 0.63385 0.82995 0.29393 1.00000
F4 F 0.17005 0.36615 0.79393 1.00000
F5 F 0.66411 0.06665 0.97443 1.00000
F6 F 0.93335 0.33589 0.47443 1.00000
F7 F 0.55765 0.23055 0.53745 1.00000
F8 F 0.76945 0.44235 0.03745 1.00000
F9 F 0.83199 0.15186 0.30552 1.00000
F10 F 0.84814 0.16801 0.80552 1.00000
F11 F 0.60568 0.39829 0.21748 1.00000
F12 F 0.60171 0.39432 0.71748 1.00000
F13 F 0.07445 0.39483 0.28585 1.00000
F14 F 0.60517 0.92555 0.78585 1.00000
F15 F 0.82995 0.63385 0.20607 1.00000
F16 F 0.36615 0.17005 0.70607 1.00000
F17 F 0.06665 0.66411 0.52557 1.00000
F18 F 0.33589 0.93335 0.02557 1.00000
F19 F 0.23055 0.55765 0.96255 1.00000
F20 F 0.44235 0.76945 0.46255 1.00000
F21 F 0.15186 0.83199 0.19448 1.00000
F22 F 0.16801 0.84814 0.69448 1.00000
F23 F 0.39829 0.60568 0.28252 1.00000
F24 F 0.39432 0.60171 0.78252 1.00000
