KSi3HO7
Alexandria ALEXAlex-ID: agm006751669 · Space group: P2_12_12_1 (#19)
Basic Information
Formula
KSi3HO7
Alex-ID
agm006751669
Elements
4
Sites
48
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
711.60
ų
Cell a
4.9055
Å
Cell b
10.4430
Å
Cell c
13.8908
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KSi3HO7
K
4.00 · 8.3%
Si
12.00 · 25.0%
H
4.00 · 8.3%
O
28.00 · 58.3%
Energy & Stability
Energy above hull
0.0126
eV/atom
Formation energy
-2.9113
eV/atom
Corrected total energy
-361.0156
eV
Raw total energy
-341.3515
eV
Electronic Structure
Indirect band gap
4.7657
eV
Direct band gap
4.7955
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3595
μB
Additional Information
Prototype ID
ABC3D7_17_spg19
Decomposition
KSi2HO5 SiO2
Computed at
2025-02-07 07:23:01
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: agm006751669).
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 agm006751669
data_agm006751669
_cell_length_a 4.90548
_cell_length_b 10.44299
_cell_length_c 13.89083
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 711.59860
_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 0.12832 0.55495 0.26186 1.00000
K2 K 0.37168 0.44505 0.76186 1.00000
K3 K 0.87168 0.05495 0.23814 1.00000
K4 K 0.62832 0.94505 0.73814 1.00000
Si1 Si 0.61192 0.79598 0.44186 1.00000
Si2 Si 0.88808 0.20402 0.94186 1.00000
Si3 Si 0.38808 0.29598 0.05814 1.00000
Si4 Si 0.11192 0.70402 0.55814 1.00000
Si5 Si 0.09762 0.41469 0.51486 1.00000
Si6 Si 0.40238 0.58531 0.01486 1.00000
Si7 Si 0.90238 0.91469 0.98514 1.00000
Si8 Si 0.59762 0.08531 0.48514 1.00000
Si9 Si 0.60398 0.35239 0.39064 1.00000
Si10 Si 0.89602 0.64761 0.89064 1.00000
Si11 Si 0.39602 0.85239 0.10936 1.00000
Si12 Si 0.10398 0.14761 0.60936 1.00000
H1 H 0.42439 0.81109 0.28914 1.00000
H2 H 0.07561 0.18891 0.78914 1.00000
H3 H 0.57561 0.31109 0.21086 1.00000
H4 H 0.92439 0.68891 0.71086 1.00000
O1 O 0.14335 0.30540 0.59756 1.00000
O2 O 0.35665 0.69460 0.09756 1.00000
O3 O 0.85665 0.80540 0.90244 1.00000
O4 O 0.64335 0.19460 0.40244 1.00000
O5 O 0.78350 0.41902 0.47801 1.00000
O6 O 0.71650 0.58098 0.97801 1.00000
O7 O 0.21650 0.91902 0.02199 1.00000
O8 O 0.28350 0.08098 0.52199 1.00000
O9 O 0.89879 0.72358 0.46811 1.00000
O10 O 0.60121 0.27642 0.96811 1.00000
O11 O 0.10121 0.22358 0.03189 1.00000
O12 O 0.39879 0.77642 0.53189 1.00000
O13 O 0.28484 0.38812 0.41955 1.00000
O14 O 0.21516 0.61188 0.91955 1.00000
O15 O 0.71516 0.88812 0.08045 1.00000
O16 O 0.78484 0.11188 0.58045 1.00000
O17 O 0.17710 0.54923 0.56718 1.00000
O18 O 0.32290 0.45077 0.06718 1.00000
O19 O 0.82290 0.04923 0.93282 1.00000
O20 O 0.67710 0.95077 0.43282 1.00000
O21 O 0.32598 0.89725 0.21567 1.00000
O22 O 0.17402 0.10275 0.71567 1.00000
O23 O 0.67402 0.39725 0.28433 1.00000
O24 O 0.82598 0.60275 0.78433 1.00000
O25 O 0.49832 0.74277 0.34020 1.00000
O26 O 0.00168 0.25723 0.84020 1.00000
O27 O 0.50168 0.24277 0.15980 1.00000
O28 O 0.99832 0.75723 0.65980 1.00000
