Ca(BO2)3
Alexandria ALEXAlex-ID: agm003246764 · 空间群: Pna2_1 (#33)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_44_spg33
Ca2B6O11 CaB4O7 CaO10
2021-12-18 10:03:58.673002
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003246764).
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 agm003246764
data_agm003246764
_cell_length_a 4.42614
_cell_length_b 7.04838
_cell_length_c 13.81772
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 431.07357
_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
Ca1 Ca 0.98561 0.26064 0.41056 1.00000
Ca2 Ca 0.48561 0.73936 0.58944 1.00000
Ca3 Ca 0.48561 0.76064 0.08944 1.00000
Ca4 Ca 0.98561 0.23936 0.91056 1.00000
B1 B 0.34081 0.38533 0.23287 1.00000
B2 B 0.84081 0.61467 0.76713 1.00000
B3 B 0.84081 0.88533 0.26713 1.00000
B4 B 0.34081 0.11467 0.73287 1.00000
B5 B 0.54351 0.27199 0.07706 1.00000
B6 B 0.04351 0.72801 0.92294 1.00000
B7 B 0.04351 0.77199 0.42294 1.00000
B8 B 0.54351 0.22801 0.57706 1.00000
B9 B 0.05241 0.13806 0.14766 1.00000
B10 B 0.55241 0.86194 0.85234 1.00000
B11 B 0.55241 0.63806 0.35234 1.00000
B12 B 0.05241 0.36194 0.64766 1.00000
O1 O 0.48050 0.43090 0.14668 1.00000
O2 O 0.98050 0.56910 0.85332 1.00000
O3 O 0.98050 0.93090 0.35332 1.00000
O4 O 0.48050 0.06910 0.64668 1.00000
O5 O 0.10816 0.25509 0.23558 1.00000
O6 O 0.60816 0.74491 0.76442 1.00000
O7 O 0.60816 0.75509 0.26442 1.00000
O8 O 0.10816 0.24491 0.73558 1.00000
O9 O 0.35280 0.10203 0.09978 1.00000
O10 O 0.85280 0.89797 0.90022 1.00000
O11 O 0.85280 0.60203 0.40022 1.00000
O12 O 0.35280 0.39797 0.59978 1.00000
O13 O 0.42170 0.45524 0.32184 1.00000
O14 O 0.92170 0.54476 0.67816 1.00000
O15 O 0.92170 0.95524 0.17816 1.00000
O16 O 0.42170 0.04476 0.82184 1.00000
O17 O 0.86319 0.22680 0.07590 1.00000
O18 O 0.36319 0.77320 0.92410 1.00000
O19 O 0.36319 0.72680 0.42410 1.00000
O20 O 0.86319 0.27320 0.57590 1.00000
O21 O 0.45630 0.31473 0.97832 1.00000
O22 O 0.95630 0.68527 0.02168 1.00000
O23 O 0.95630 0.81473 0.52168 1.00000
O24 O 0.45630 0.18527 0.47832 1.00000
