K2CaNbB5O12
Alexandria ALEXAlex-ID: agm010367246 · Space group: P2_1 (#4)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5E12_0_spg4
K5B19O31 Ca2Nb2O7 K2B4O7
2024-07-20 10:01:16.072946
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010367246).
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 agm010367246
data_agm010367246
_cell_length_a 8.83024
_cell_length_b 6.74403
_cell_length_c 9.95510
_cell_angle_alpha 80.25240
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 584.28121
_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 0.66710 0.89140 0.38315 1.00000
K2 K 0.16710 0.10860 0.61685 1.00000
K3 K 0.61098 0.16339 0.71622 1.00000
K4 K 0.11098 0.83661 0.28378 1.00000
Ca1 Ca 0.14805 0.61830 0.97886 1.00000
Ca2 Ca 0.64805 0.38170 0.02114 1.00000
Nb1 Nb 0.40765 0.65158 0.68479 1.00000
Nb2 Nb 0.90765 0.34842 0.31521 1.00000
B1 B 0.43326 0.63797 0.17152 1.00000
B2 B 0.93326 0.36203 0.82848 1.00000
B3 B 0.64377 0.86647 0.06593 1.00000
B4 B 0.14377 0.13353 0.93407 1.00000
B5 B 0.37858 0.00025 0.06850 1.00000
B6 B 0.87858 0.99975 0.93150 1.00000
B7 B 0.86692 0.73433 0.76952 1.00000
B8 B 0.36692 0.26567 0.23048 1.00000
B9 B 0.38264 0.46373 0.41195 1.00000
B10 B 0.88264 0.53627 0.58805 1.00000
O1 O 0.53882 0.51964 0.81573 1.00000
O2 O 0.03882 0.48036 0.18427 1.00000
O3 O 0.39815 0.43553 0.13435 1.00000
O4 O 0.89815 0.56447 0.86565 1.00000
O5 O 0.85364 0.71832 0.63153 1.00000
O6 O 0.35364 0.28168 0.36847 1.00000
O7 O 0.37160 0.46388 0.55006 1.00000
O8 O 0.87160 0.53612 0.44994 1.00000
O9 O 0.23109 0.72961 0.76083 1.00000
O10 O 0.73109 0.27039 0.23917 1.00000
O11 O 0.41685 0.63338 0.32109 1.00000
O12 O 0.91685 0.36662 0.67891 1.00000
O13 O 0.33397 0.78641 0.09269 1.00000
O14 O 0.83397 0.21359 0.90731 1.00000
O15 O 0.49241 0.88524 0.59875 1.00000
O16 O 0.99241 0.11476 0.40125 1.00000
O17 O 0.59375 0.68068 0.13239 1.00000
O18 O 0.09375 0.31932 0.86761 1.00000
O19 O 0.54449 0.02624 0.03222 1.00000
O20 O 0.04449 0.97376 0.96778 1.00000
O21 O 0.85228 0.92086 0.80139 1.00000
O22 O 0.35228 0.07914 0.19861 1.00000
O23 O 0.79545 0.88244 0.04307 1.00000
O24 O 0.29545 0.11756 0.95693 1.00000
