KRbZrSi3(HO5)2
Alexandria ALEXAlex-ID: agm006334366 · Space group: P2_1/c (#14)
Basic Information
Formula
KRbZrSi3(HO5)2
Alex-ID
agm006334366
Elements
6
Sites
72
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,044.59
ų
Cell a
11.9950
Å
Cell b
6.7307
Å
Cell c
13.4315
Å
α angle
74.43
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KRbZrSi3(HO5)2
K
4.00 · 5.6%
Rb
4.00 · 5.6%
Zr
4.00 · 5.6%
Si
12.00 · 16.7%
H
8.00 · 11.1%
O
40.00 · 55.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.9265
eV/atom
Corrected total energy
-542.5031
eV
Raw total energy
-514.4115
eV
Electronic Structure
Indirect band gap
4.9273
eV
Direct band gap
4.9354
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD2E3F10_4_spg14
Decomposition
KRbZrSi3(HO5)2
Computed at
2024-10-27 01:05:02.152050
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: agm006334366).
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 agm006334366
data_agm006334366
_cell_length_a 11.99502
_cell_length_b 6.73066
_cell_length_c 13.43150
_cell_angle_alpha 74.43041
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1044.59364
_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 0.45411 0.21631 0.58649 1.00000
K2 K 0.54589 0.78369 0.41351 1.00000
K3 K 0.95411 0.78369 0.91351 1.00000
K4 K 0.04589 0.21631 0.08649 1.00000
Rb1 Rb 0.37551 0.31154 0.88866 1.00000
Rb2 Rb 0.62449 0.68846 0.11134 1.00000
Rb3 Rb 0.87551 0.68846 0.61134 1.00000
Rb4 Rb 0.12449 0.31154 0.38866 1.00000
Zr1 Zr 0.71729 0.12230 0.78154 1.00000
Zr2 Zr 0.28271 0.87770 0.21846 1.00000
Zr3 Zr 0.21729 0.87770 0.71846 1.00000
Zr4 Zr 0.78271 0.12230 0.28154 1.00000
Si1 Si 0.76866 0.21449 0.51981 1.00000
Si2 Si 0.23134 0.78551 0.48019 1.00000
Si3 Si 0.26866 0.78551 0.98019 1.00000
Si4 Si 0.73134 0.21449 0.01981 1.00000
Si5 Si 0.97374 0.15758 0.66073 1.00000
Si6 Si 0.02626 0.84242 0.33927 1.00000
Si7 Si 0.47374 0.84242 0.83927 1.00000
Si8 Si 0.52626 0.15758 0.16073 1.00000
Si9 Si 0.68615 0.58929 0.84667 1.00000
Si10 Si 0.31385 0.41071 0.15333 1.00000
Si11 Si 0.18615 0.41071 0.65333 1.00000
Si12 Si 0.81385 0.58929 0.34667 1.00000
H1 H 0.57547 0.54675 0.67251 1.00000
H2 H 0.42453 0.45325 0.32749 1.00000
H3 H 0.07547 0.45325 0.82749 1.00000
H4 H 0.92453 0.54675 0.17251 1.00000
H5 H 0.96499 0.32436 0.83582 1.00000
H6 H 0.03501 0.67564 0.16418 1.00000
H7 H 0.46499 0.67564 0.66418 1.00000
H8 H 0.53501 0.32436 0.33582 1.00000
O1 O 0.68630 0.44058 0.76888 1.00000
O2 O 0.31370 0.55942 0.23112 1.00000
O3 O 0.18630 0.55942 0.73112 1.00000
O4 O 0.81370 0.44058 0.26888 1.00000
O5 O 0.69104 0.17171 0.62189 1.00000
O6 O 0.30896 0.82829 0.37811 1.00000
O7 O 0.19104 0.82829 0.87811 1.00000
O8 O 0.80896 0.17171 0.12189 1.00000
O9 O 0.73900 0.46609 0.96077 1.00000
O10 O 0.26100 0.53391 0.03923 1.00000
O11 O 0.23900 0.53391 0.53923 1.00000
O12 O 0.76100 0.46609 0.46077 1.00000
O13 O 0.75951 0.08025 0.93931 1.00000
O14 O 0.24049 0.91975 0.06069 1.00000
O15 O 0.25951 0.91975 0.56069 1.00000
O16 O 0.74049 0.08025 0.43931 1.00000
O17 O 0.90102 0.16063 0.55590 1.00000
O18 O 0.09898 0.83937 0.44410 1.00000
O19 O 0.40102 0.83937 0.94410 1.00000
O20 O 0.59898 0.16063 0.05590 1.00000
O21 O 0.51166 0.59941 0.62587 1.00000
O22 O 0.48834 0.40059 0.37413 1.00000
O23 O 0.01166 0.40059 0.87413 1.00000
O24 O 0.98834 0.59941 0.12587 1.00000
O25 O 0.55496 0.63670 0.87245 1.00000
O26 O 0.44504 0.36330 0.12755 1.00000
O27 O 0.05496 0.36330 0.62755 1.00000
O28 O 0.94504 0.63670 0.37245 1.00000
O29 O 0.25301 0.19634 0.69835 1.00000
O30 O 0.74699 0.80366 0.30165 1.00000
O31 O 0.75301 0.80366 0.80165 1.00000
O32 O 0.24699 0.19634 0.19835 1.00000
O33 O 0.54721 0.05204 0.80666 1.00000
O34 O 0.45279 0.94796 0.19334 1.00000
O35 O 0.04721 0.94796 0.69334 1.00000
O36 O 0.95279 0.05204 0.30666 1.00000
O37 O 0.89082 0.18401 0.75209 1.00000
O38 O 0.10918 0.81599 0.24791 1.00000
O39 O 0.39082 0.81599 0.74791 1.00000
O40 O 0.60918 0.18401 0.25209 1.00000
