K2NaTi2Fe7Si8H4O31
Alexandria ALEXAlex-ID: agm005266340 · Space group: P-1 (#2)
Basic Information
Formula
K2NaTi2Fe7Si8H4O31
Alex-ID
agm005266340
Elements
7
Sites
55
Space group
P-1 (#2)
Crystal system
triclinic
Volume
667.83
ų
Cell a
5.4186
Å
Cell b
11.7047
Å
Cell c
11.9189
Å
α angle
64.56
°
β angle
78.09
°
γ angle
85.78
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2NaTi2Fe7Si8H4O31
K
2.00 · 3.6%
Na
1.00 · 1.8%
Ti
2.00 · 3.6%
Fe
7.00 · 12.7%
Si
8.00 · 14.5%
H
4.00 · 7.3%
O
31.00 · 56.4%
Energy & Stability
Energy above hull
0.0014
eV/atom
Formation energy
-2.6280
eV/atom
Corrected total energy
-433.1376
eV
Raw total energy
-392.2356
eV
Electronic Structure
Indirect band gap
1.3196
eV
Direct band gap
1.3198
eV
DOS at Fermi level
-0.0022
Total magnetisation
29.0000
μB
Additional Information
Prototype ID
AB2C2D4E7F8G31_0_spg2
Decomposition
K2TiSi3(HO5)2 Na2Ti2Si2O9 NaFe(SiO3)2 KFeSi3O8 Fe2SiO4 K2Ti6O13 H2O
Computed at
2024-10-19 09:48:56
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: agm005266340).
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 agm005266340
data_agm005266340
_cell_length_a 5.41855
_cell_length_b 11.70472
_cell_length_c 11.91889
_cell_angle_alpha 64.55802
_cell_angle_beta 78.08946
_cell_angle_gamma 85.77664
_cell_volume 667.82555
_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 0.43643 0.00655 0.25468 1.00000
K2 K 0.56357 0.99345 0.74532 1.00000
Na1 Na 0.00000 0.00000 0.00000 1.00000
Ti1 Ti 0.49369 0.82117 0.07799 1.00000
Ti2 Ti 0.50631 0.17883 0.92201 1.00000
Fe1 Fe 0.56877 0.52333 0.34215 1.00000
Fe2 Fe 0.43123 0.47667 0.65785 1.00000
Fe3 Fe 0.15610 0.52312 0.20424 1.00000
Fe4 Fe 0.84390 0.47688 0.79576 1.00000
Fe5 Fe 0.70832 0.51537 0.06806 1.00000
Fe6 Fe 0.29168 0.48463 0.93194 1.00000
Fe7 Fe 0.00000 0.50000 0.50000 1.00000
Si1 Si 0.80456 0.25923 0.32180 1.00000
Si2 Si 0.19544 0.74077 0.67820 1.00000
Si3 Si 0.06986 0.22777 0.72694 1.00000
Si4 Si 0.93014 0.77223 0.27306 1.00000
Si5 Si 0.94743 0.23922 0.06434 1.00000
Si6 Si 0.05257 0.76078 0.93566 1.00000
Si7 Si 0.23999 0.25069 0.45597 1.00000
Si8 Si 0.76001 0.74931 0.54403 1.00000
H1 H 0.32170 0.68679 0.41534 1.00000
H2 H 0.67830 0.31321 0.58466 1.00000
H3 H 0.39481 0.31699 0.15284 1.00000
H4 H 0.60519 0.68301 0.84716 1.00000
O1 O 0.83209 0.20103 0.21785 1.00000
O2 O 0.16791 0.79897 0.78215 1.00000
O3 O 0.22363 0.40461 0.40407 1.00000
O4 O 0.77637 0.59539 0.59593 1.00000
O5 O 0.47814 0.62471 0.16703 1.00000
O6 O 0.52186 0.37529 0.83297 1.00000
O7 O 0.08612 0.38465 0.66846 1.00000
O8 O 0.91388 0.61535 0.33154 1.00000
O9 O 0.02959 0.19842 0.40559 1.00000
O10 O 0.97041 0.80158 0.59441 1.00000
O11 O 0.32442 0.59574 0.46787 1.00000
O12 O 0.67558 0.40426 0.53213 1.00000
O13 O 0.75774 0.17047 0.02261 1.00000
O14 O 0.24226 0.82953 0.97739 1.00000
O15 O 0.23066 0.18311 0.05735 1.00000
O16 O 0.76934 0.81689 0.94265 1.00000
O17 O 0.05459 0.60682 0.01741 1.00000
O18 O 0.94541 0.39318 0.98259 1.00000
O19 O 0.22014 0.82201 0.22151 1.00000
O20 O 0.77986 0.17799 0.77849 1.00000
O21 O 0.37821 0.40834 0.11815 1.00000
O22 O 0.62179 0.59166 0.88185 1.00000
O23 O 0.25331 0.16695 0.82772 1.00000
O24 O 0.74669 0.83305 0.17228 1.00000
O25 O 0.81991 0.41305 0.25895 1.00000
O26 O 0.18009 0.58695 0.74105 1.00000
O27 O 0.18297 0.18288 0.61034 1.00000
O28 O 0.81703 0.81712 0.38966 1.00000
O29 O 0.50000 0.00000 0.00000 1.00000
O30 O 0.52475 0.20567 0.41272 1.00000
O31 O 0.47525 0.79433 0.58728 1.00000
