KTiZn2Fe6Si6B3H3O31
Alexandria ALEXAlex-ID: agm006785293 · Space group: P1 (#1)
Basic Information
Formula
KTiZn2Fe6Si6B3H3O31
Alex-ID
agm006785293
Elements
8
Sites
53
Space group
P1 (#1)
Crystal system
triclinic
Volume
593.80
ų
Cell a
7.6404
Å
Cell b
9.7881
Å
Cell c
9.8188
Å
α angle
113.06
°
β angle
105.33
°
γ angle
105.17
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KTiZn2Fe6Si6B3H3O31
K
1.00 · 1.9%
Ti
1.00 · 1.9%
Zn
2.00 · 3.8%
Fe
6.00 · 11.3%
Si
6.00 · 11.3%
B
3.00 · 5.7%
H
3.00 · 5.7%
O
31.00 · 58.5%
Energy & Stability
Energy above hull
0.0736
eV/atom
Formation energy
-2.4849
eV/atom
Corrected total energy
-410.0223
eV
Raw total energy
-371.8533
eV
Electronic Structure
Indirect band gap
1.2980
eV
Direct band gap
1.3140
eV
DOS at Fermi level
-0.0052
Total magnetisation
19.0000
μB
Additional Information
Prototype ID
ABC2D3E3F6G6H31_0_spg8
Decomposition
Zn4B6O13 FeHO2 KFeSi3O8 Zn2SiO4 KFe9Si6B3H3O31 KB5(H2O5)2 SiO2 TiO2
Computed at
2025-02-13 08:35:40.389395
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: agm006785293).
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 agm006785293
data_agm006785293
_cell_length_a 7.64035
_cell_length_b 9.78806
_cell_length_c 9.81879
_cell_angle_alpha 113.06038
_cell_angle_beta 105.33260
_cell_angle_gamma 105.17198
_cell_volume 593.79642
_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 0.21364 0.99581 0.99694 1.00000
Ti1 Ti 0.76867 0.17444 0.17436 1.00000
Zn1 Zn 0.56818 0.80990 0.99572 1.00000
Zn2 Zn 0.57462 0.99679 0.80758 1.00000
Fe1 Fe 0.90759 0.34177 0.56284 1.00000
Fe2 Fe 0.34221 0.43738 0.77497 1.00000
Fe3 Fe 0.57441 0.22632 0.66491 1.00000
Fe4 Fe 0.34606 0.77044 0.43532 1.00000
Fe5 Fe 0.90643 0.56108 0.33538 1.00000
Fe6 Fe 0.57622 0.66798 0.22624 1.00000
Si1 Si 0.18348 0.18929 0.37734 1.00000
Si2 Si 0.79900 0.62106 0.81504 1.00000
Si3 Si 0.99048 0.18331 0.80928 1.00000
Si4 Si 0.80206 0.80819 0.61788 1.00000
Si5 Si 0.18832 0.37693 0.19244 1.00000
Si6 Si 0.98410 0.80600 0.18784 1.00000
B1 B 0.56283 0.00053 0.32764 1.00000
B2 B 0.24255 0.67485 0.67265 1.00000
B3 B 0.57689 0.33859 0.00798 1.00000
H1 H 0.63397 0.39030 0.36361 1.00000
H2 H 0.25887 0.60885 0.01523 1.00000
H3 H 0.24939 0.99526 0.60612 1.00000
O1 O 0.34510 0.27609 0.56386 1.00000
O2 O 0.78506 0.43801 0.72316 1.00000
O3 O 0.07966 0.28201 0.72729 1.00000
O4 O 0.78983 0.71410 0.43336 1.00000
O5 O 0.35756 0.56132 0.27542 1.00000
O6 O 0.06719 0.71503 0.28219 1.00000
O7 O 0.62460 0.14061 0.46866 1.00000
O8 O 0.18337 0.53385 0.67955 1.00000
O9 O 0.50019 0.32757 0.85888 1.00000
O10 O 0.16855 0.66990 0.52307 1.00000
O11 O 0.66165 0.48864 0.14968 1.00000
O12 O 0.49797 0.84982 0.32070 1.00000
O13 O 0.56417 0.01022 0.18960 1.00000
O14 O 0.37274 0.82081 0.81261 1.00000
O15 O 0.57268 0.20118 0.01919 1.00000
O16 O 0.27049 0.27872 0.28139 1.00000
O17 O 0.97853 0.72501 0.00265 1.00000
O18 O 0.98071 0.99576 0.72200 1.00000
O19 O 0.14743 0.99706 0.27710 1.00000
O20 O 0.87110 0.72034 0.72275 1.00000
O21 O 0.14823 0.26900 0.00174 1.00000
O22 O 0.79403 0.02278 0.01946 1.00000
O23 O 0.97223 0.20264 0.36891 1.00000
O24 O 0.58948 0.61828 0.82380 1.00000
O25 O 0.77082 0.17567 0.79629 1.00000
O26 O 0.59028 0.81533 0.60997 1.00000
O27 O 0.98086 0.38050 0.20916 1.00000
O28 O 0.76746 0.79881 0.18319 1.00000
O29 O 0.76702 0.39498 0.37587 1.00000
O30 O 0.38330 0.60392 0.01023 1.00000
O31 O 0.37584 0.99702 0.60101 1.00000
