K2Ca5Nb3Si4(SeO13)2
Alexandria ALEXAlex-ID: agm010230772 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3D4E5F26_0_spg1
CaSeO3 CaNb2O6 CaSiO3 K2SeO4 KNbSi2O7 Ca2Nb2O7
2024-07-12 21:42:28.607879
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010230772).
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
@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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm010230772
data_agm010230772
_cell_length_a 5.62311
_cell_length_b 7.43744
_cell_length_c 15.07763
_cell_angle_alpha 106.71416
_cell_angle_beta 92.55658
_cell_angle_gamma 90.33085
_cell_volume 603.21395
_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 0.72600 0.56795 0.31109 1.00000
K2 K 0.21019 0.30029 0.30268 1.00000
Ca1 Ca 0.31118 0.17437 0.67196 1.00000
Ca2 Ca 0.95330 0.69847 0.73282 1.00000
Ca3 Ca 0.99825 0.02372 0.98542 1.00000
Ca4 Ca 0.36444 0.48321 0.89589 1.00000
Ca5 Ca 0.22444 0.82251 0.32310 1.00000
Nb1 Nb 0.38252 0.69810 0.54939 1.00000
Nb2 Nb 0.72298 0.07150 0.32272 1.00000
Nb3 Nb 0.06400 0.46509 0.08520 1.00000
Si1 Si 0.57666 0.75873 0.11308 1.00000
Si2 Si 0.87634 0.39453 0.52502 1.00000
Si3 Si 0.56525 0.17287 0.12205 1.00000
Si4 Si 0.87196 0.97570 0.52554 1.00000
Se1 Se 0.85358 0.30105 0.79640 1.00000
Se2 Se 0.43046 0.93218 0.83228 1.00000
O1 O 0.90083 0.20877 0.56415 1.00000
O2 O 0.94170 0.08320 0.73275 1.00000
O3 O 0.47914 0.16200 0.81747 1.00000
O4 O 0.11593 0.52544 0.57024 1.00000
O5 O 0.12180 0.54176 0.21418 1.00000
O6 O 0.81152 0.63705 0.07154 1.00000
O7 O 0.29435 0.21851 0.09674 1.00000
O8 O 0.12143 0.89841 0.56380 1.00000
O9 O 0.62664 0.90928 0.56525 1.00000
O10 O 0.85860 0.32172 0.41186 1.00000
O11 O 0.10493 0.31504 0.95820 1.00000
O12 O 0.63614 0.39754 0.73723 1.00000
O13 O 0.78316 0.27145 0.08297 1.00000
O14 O 0.21205 0.78939 0.88006 1.00000
O15 O 0.45081 0.07119 0.39149 1.00000
O16 O 0.87612 0.91118 0.41235 1.00000
O17 O 0.70932 0.85607 0.85558 1.00000
O18 O 0.36267 0.81030 0.71608 1.00000
O19 O 0.35833 0.62895 0.42526 1.00000
O20 O 0.61217 0.21777 0.23531 1.00000
O21 O 0.34170 0.63098 0.06069 1.00000
O22 O 0.99147 0.97967 0.25442 1.00000
O23 O 0.55145 0.82267 0.22524 1.00000
O24 O 0.09969 0.42761 0.76840 1.00000
O25 O 0.64951 0.52863 0.56654 1.00000
O26 O 0.60780 0.94404 0.07344 1.00000
