K3TiFeH4S4O19
Alexandria ALEXAlex-ID: agm005221041 · Space group: Cc (#9)
Basic Information
Formula
K3TiFeH4S4O19
Alex-ID
agm005221041
Elements
6
Sites
64
Space group
Cc (#9)
Crystal system
monoclinic
Volume
823.13
ų
Cell a
7.7325
Å
Cell b
9.3375
Å
Cell c
12.5768
Å
α angle
92.16
°
β angle
84.77
°
γ angle
114.46
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3TiFeH4S4O19
K
6.00 · 9.4%
Ti
2.00 · 3.1%
Fe
2.00 · 3.1%
H
8.00 · 12.5%
S
8.00 · 12.5%
O
38.00 · 59.4%
Energy & Stability
Energy above hull
0.0062
eV/atom
Formation energy
-2.1663
eV/atom
Corrected total energy
-425.3200
eV
Raw total energy
-387.8593
eV
Electronic Structure
Indirect band gap
2.4343
eV
Direct band gap
2.4343
eV
DOS at Fermi level
0.0000
Total magnetisation
9.7836
μB
Additional Information
Prototype ID
ABC3D4E4F19_0_spg9
Decomposition
KFe(SO4)2 TiO2 KHSO4 H2O
Computed at
2024-10-19 04:43:32
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: agm005221041).
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 agm005221041
data_agm005221041
_cell_length_a 7.73247
_cell_length_b 9.33754
_cell_length_c 12.57677
_cell_angle_alpha 92.16465
_cell_angle_beta 84.76601
_cell_angle_gamma 114.45967
_cell_volume 823.12816
_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 0.88648 0.77357 0.75269 1.00000
K2 K 0.11291 0.22643 0.25269 1.00000
K3 K 0.99898 0.49918 0.00181 1.00000
K4 K 0.49980 0.50082 0.50181 1.00000
K5 K 0.46983 0.94283 0.74772 1.00000
K6 K 0.52700 0.05717 0.24772 1.00000
Ti1 Ti 0.99341 0.21226 0.64318 1.00000
Ti2 Ti 0.78115 0.78774 0.14318 1.00000
Fe1 Fe 0.23113 0.21915 0.86325 1.00000
Fe2 Fe 0.01198 0.78085 0.36325 1.00000
H1 H 0.54432 0.37608 0.94753 1.00000
H2 H 0.84222 0.38320 0.54961 1.00000
H3 H 0.45902 0.61680 0.04961 1.00000
H4 H 0.16824 0.62392 0.44753 1.00000
H5 H 0.41104 0.23198 0.02671 1.00000
H6 H 0.82192 0.23694 0.47276 1.00000
H7 H 0.58498 0.76306 0.97276 1.00000
H8 H 0.17906 0.76802 0.52671 1.00000
S1 S 0.68063 0.36018 0.74936 1.00000
S2 S 0.32045 0.63982 0.24936 1.00000
S3 S 0.27101 0.54480 0.75098 1.00000
S4 S 0.72621 0.45520 0.25098 1.00000
S5 S 0.80001 0.07721 0.99278 1.00000
S6 S 0.27684 0.07703 0.50604 1.00000
S7 S 0.19981 0.92297 0.00604 1.00000
S8 S 0.72279 0.92279 0.49278 1.00000
O1 O 0.69110 0.17225 0.00901 1.00000
O2 O 0.47890 0.17865 0.49331 1.00000
O3 O 0.30025 0.82135 0.99331 1.00000
O4 O 0.51885 0.82775 0.50901 1.00000
O5 O 0.00965 0.18561 0.97523 1.00000
O6 O 0.16830 0.18250 0.52678 1.00000
O7 O 0.98580 0.81750 0.02678 1.00000
O8 O 0.82404 0.81439 0.47523 1.00000
O9 O 0.47086 0.25122 0.75954 1.00000
O10 O 0.78522 0.25265 0.73702 1.00000
O11 O 0.53258 0.74735 0.23702 1.00000
O12 O 0.21964 0.74878 0.25954 1.00000
O13 O 0.24867 0.44138 0.84560 1.00000
O14 O 0.18330 0.43533 0.65799 1.00000
O15 O 0.74797 0.56467 0.15799 1.00000
O16 O 0.80729 0.55862 0.34560 1.00000
O17 O 0.47288 0.63787 0.71915 1.00000
O18 O 0.16503 0.64151 0.77745 1.00000
O19 O 0.52352 0.35849 0.27745 1.00000
O20 O 0.83501 0.36213 0.21915 1.00000
O21 O 0.73056 0.45412 0.84774 1.00000
O22 O 0.72916 0.45966 0.65375 1.00000
O23 O 0.26951 0.54034 0.15375 1.00000
O24 O 0.27644 0.54588 0.34774 1.00000
O25 O 0.06734 0.14092 0.74771 1.00000
O26 O 0.92641 0.85908 0.24771 1.00000
O27 O 0.73923 0.95868 0.90789 1.00000
O28 O 0.21934 0.95716 0.59012 1.00000
O29 O 0.26219 0.04284 0.09012 1.00000
O30 O 0.78055 0.04132 0.40789 1.00000
O31 O 0.21582 0.00164 0.89909 1.00000
O32 O 0.78916 0.00643 0.59952 1.00000
O33 O 0.78273 0.99357 0.09952 1.00000
O34 O 0.21418 0.99836 0.39909 1.00000
O35 O 0.41286 0.31791 0.98211 1.00000
O36 O 0.91003 0.32056 0.51657 1.00000
O37 O 0.58947 0.67944 0.01657 1.00000
O38 O 0.09495 0.68209 0.48211 1.00000
