K2CaCrB5O12
Alexandria ALEXAlex-ID: agm010367251 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5E12_0_spg4
Ca(BO2)2 CaCrO4 K2CrO4 K5B19O31 Cr2O3
2025-02-06 23:25:49
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010367251).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm010367251
data_agm010367251
_cell_length_a 6.69452
_cell_length_b 8.72120
_cell_length_c 9.73103
_cell_angle_alpha 90.00000
_cell_angle_beta 98.86066
_cell_angle_gamma 90.00000
_cell_volume 561.35831
_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 0.10255 0.32432 0.38735 1.00000
K2 K 0.89745 0.82432 0.61265 1.00000
K3 K 0.82714 0.40564 0.71694 1.00000
K4 K 0.17286 0.90564 0.28306 1.00000
Ca1 Ca 0.39149 0.84462 0.97334 1.00000
Ca2 Ca 0.60851 0.34462 0.02666 1.00000
Cr1 Cr 0.34041 0.58346 0.69137 1.00000
Cr2 Cr 0.65959 0.08346 0.30863 1.00000
B1 B 0.35712 0.56985 0.18039 1.00000
B2 B 0.64288 0.06985 0.81961 1.00000
B3 B 0.13105 0.35800 0.06947 1.00000
B4 B 0.86895 0.85800 0.93053 1.00000
B5 B 0.99585 0.62518 0.07648 1.00000
B6 B 0.00415 0.12518 0.92352 1.00000
B7 B 0.27015 0.13572 0.75776 1.00000
B8 B 0.72985 0.63572 0.24224 1.00000
B9 B 0.52464 0.60994 0.42730 1.00000
B10 B 0.47536 0.10994 0.57270 1.00000
O1 O 0.46702 0.47407 0.82136 1.00000
O2 O 0.53298 0.97407 0.17864 1.00000
O3 O 0.56184 0.60557 0.14310 1.00000
O4 O 0.43816 0.10557 0.85690 1.00000
O5 O 0.28982 0.14207 0.61668 1.00000
O6 O 0.71018 0.64207 0.38332 1.00000
O7 O 0.52823 0.60797 0.56839 1.00000
O8 O 0.47177 0.10797 0.43161 1.00000
O9 O 0.27885 0.75733 0.75566 1.00000
O10 O 0.72115 0.25733 0.24434 1.00000
O11 O 0.35518 0.58551 0.33215 1.00000
O12 O 0.64482 0.08551 0.66785 1.00000
O13 O 0.21091 0.67032 0.09835 1.00000
O14 O 0.78909 0.17032 0.90165 1.00000
O15 O 0.12907 0.51339 0.60140 1.00000
O16 O 0.87093 0.01339 0.39860 1.00000
O17 O 0.31559 0.40790 0.13916 1.00000
O18 O 0.68441 0.90790 0.86084 1.00000
O19 O 0.96834 0.45671 0.04142 1.00000
O20 O 0.03166 0.95671 0.95858 1.00000
O21 O 0.08245 0.15489 0.79040 1.00000
O22 O 0.91755 0.65489 0.20960 1.00000
O23 O 0.12082 0.20607 0.03879 1.00000
O24 O 0.87918 0.70607 0.96121 1.00000
