KCa(B3O5)3
Alexandria ALEXAlex-ID: agm009042995 · 空间群: R3c (#161)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC9D15_1_spg161
KB5O8 CaB4O7
2024-11-01 16:01:15.531974
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009042995).
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 agm009042995
data_agm009042995
_cell_length_a 8.84600
_cell_length_b 8.84600
_cell_length_c 8.84600
_cell_angle_alpha 79.47468
_cell_angle_beta 79.47468
_cell_angle_gamma 79.47468
_cell_volume 661.08756
_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 0.30921 0.30921 0.30921 1.00000
K2 K 0.80921 0.80921 0.80921 1.00000
Ca1 Ca 0.55076 0.55076 0.55076 1.00000
Ca2 Ca 0.05076 0.05076 0.05076 1.00000
B1 B 0.72753 0.26995 0.15377 1.00000
B2 B 0.26995 0.15377 0.72753 1.00000
B3 B 0.15377 0.72753 0.26995 1.00000
B4 B 0.22753 0.65377 0.76995 1.00000
B5 B 0.72618 0.37883 0.87763 1.00000
B6 B 0.37883 0.87763 0.72618 1.00000
B7 B 0.87763 0.72618 0.37883 1.00000
B8 B 0.22618 0.37763 0.87883 1.00000
B9 B 0.37763 0.87883 0.22618 1.00000
B10 B 0.87883 0.22618 0.37763 1.00000
B11 B 0.69124 0.55067 0.06876 1.00000
B12 B 0.55067 0.06876 0.69124 1.00000
B13 B 0.06876 0.69124 0.55067 1.00000
B14 B 0.19124 0.56876 0.05067 1.00000
B15 B 0.56876 0.05067 0.19124 1.00000
B16 B 0.05067 0.19124 0.56876 1.00000
B17 B 0.65377 0.76995 0.22753 1.00000
B18 B 0.76995 0.22753 0.65377 1.00000
O1 O 0.73312 0.69622 0.36536 1.00000
O2 O 0.23312 0.86536 0.19622 1.00000
O3 O 0.19622 0.23312 0.86536 1.00000
O4 O 0.86536 0.19622 0.23312 1.00000
O5 O 0.75854 0.28347 0.48490 1.00000
O6 O 0.36536 0.73312 0.69622 1.00000
O7 O 0.28347 0.48490 0.75854 1.00000
O8 O 0.98490 0.78347 0.25854 1.00000
O9 O 0.25854 0.98490 0.78347 1.00000
O10 O 0.78347 0.25854 0.98490 1.00000
O11 O 0.69533 0.08955 0.70449 1.00000
O12 O 0.70449 0.69533 0.08955 1.00000
O13 O 0.08955 0.70449 0.69533 1.00000
O14 O 0.20449 0.58955 0.19533 1.00000
O15 O 0.19533 0.20449 0.58955 1.00000
O16 O 0.58955 0.19533 0.20449 1.00000
O17 O 0.68249 0.42956 0.18665 1.00000
O18 O 0.42956 0.18665 0.68249 1.00000
O19 O 0.18665 0.68249 0.42956 1.00000
O20 O 0.18249 0.68665 0.92956 1.00000
O21 O 0.68665 0.92956 0.18249 1.00000
O22 O 0.92956 0.18249 0.68665 1.00000
O23 O 0.69180 0.52953 0.91456 1.00000
O24 O 0.52953 0.91456 0.69180 1.00000
O25 O 0.91456 0.69180 0.52953 1.00000
O26 O 0.19180 0.41456 0.02953 1.00000
O27 O 0.41456 0.02953 0.19180 1.00000
O28 O 0.02953 0.19180 0.41456 1.00000
O29 O 0.48490 0.75854 0.28347 1.00000
O30 O 0.69622 0.36536 0.73312 1.00000
