BaCaB11H7O22
Alexandria ALEXAlex-ID: agm006328107 · 空间群: P2_1 (#4)
基础信息
化学式
BaCaB11H7O22
Alex-ID
agm006328107
元素数
5
位点数
84
空间群
P2_1 (#4)
晶系
monoclinic
体积
848.47
ų
晶胞参数 a
21.0707
Å
晶胞参数 b
6.8183
Å
晶胞参数 c
6.7846
Å
α 角
60.51
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
BaCaB11H7O22
Ba
2.00 · 2.4%
Ca
2.00 · 2.4%
B
22.00 · 26.2%
H
14.00 · 16.7%
O
44.00 · 52.4%
能量与稳定性
凸包上方能量
0.0095
eV/atom
形成能
-2.5912
eV/atom
校正后总能量
-635.9315
eV
原始总能量
-605.0307
eV
电子结构
间接带隙
5.9124
eV
直接带隙
5.9124
eV
费米能级态密度
0.0000
总磁矩
-0.0002
μB
其他信息
原型 ID
ABC7D11E22_0_spg4
分解产物
CaB3H3O7 BaB8H4O15
计算时间
2024-11-15 04:49:08.966490
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006328107).
文献引用
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
BibTeX
@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...
样式: Ball & Stick
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006328107
data_agm006328107
_cell_length_a 21.07073
_cell_length_b 6.81831
_cell_length_c 6.78464
_cell_angle_alpha 60.51320
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 848.46963
_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
Ba1 Ba 0.63090 0.61439 0.19562 1.00000
Ba2 Ba 0.13090 0.38561 0.80438 1.00000
Ca1 Ca 0.51928 0.91072 0.51834 1.00000
Ca2 Ca 0.01928 0.08928 0.48166 1.00000
B1 B 0.50218 0.32852 0.63955 1.00000
B2 B 0.00218 0.67148 0.36045 1.00000
B3 B 0.97986 0.98353 0.97277 1.00000
B4 B 0.47986 0.01647 0.02723 1.00000
B5 B 0.79068 0.58184 0.18399 1.00000
B6 B 0.29068 0.41816 0.81601 1.00000
B7 B 0.97935 0.40477 0.78972 1.00000
B8 B 0.47935 0.59523 0.21028 1.00000
B9 B 0.66059 0.94408 0.51872 1.00000
B10 B 0.16059 0.05592 0.48128 1.00000
B11 B 0.76534 0.76192 0.59809 1.00000
B12 B 0.26534 0.23808 0.40191 1.00000
B13 B 0.49874 0.41025 0.95464 1.00000
B14 B 0.99874 0.58975 0.04536 1.00000
B15 B 0.14045 0.79649 0.90885 1.00000
B16 B 0.64045 0.20351 0.09115 1.00000
B17 B 0.64709 0.12845 0.77605 1.00000
B18 B 0.14709 0.87155 0.22395 1.00000
B19 B 0.87820 0.19582 0.88630 1.00000
B20 B 0.37820 0.80418 0.11370 1.00000
B21 B 0.66712 0.52133 0.70477 1.00000
B22 B 0.16712 0.47867 0.29523 1.00000
H1 H 0.87599 0.71803 0.12334 1.00000
H2 H 0.37599 0.28197 0.87666 1.00000
H3 H 0.85637 0.64289 0.66244 1.00000
H4 H 0.35637 0.35711 0.33756 1.00000
H5 H 0.39143 0.71397 0.64681 1.00000
H6 H 0.89143 0.28603 0.35319 1.00000
H7 H 0.78047 0.92888 0.01663 1.00000
H8 H 0.28047 0.07112 0.98337 1.00000
H9 H 0.26159 0.76152 0.64442 1.00000
H10 H 0.76159 0.23848 0.35558 1.00000
H11 H 0.87829 0.01686 0.48831 1.00000
H12 H 0.37829 0.98314 0.51169 1.00000
H13 H 0.78730 0.32495 0.82148 1.00000
H14 H 0.28730 0.67505 0.17852 1.00000
O1 O 0.00472 0.89816 0.20901 1.00000
O2 O 0.50472 0.10184 0.79099 1.00000
O3 O 0.91005 0.99335 0.98507 1.00000
O4 O 0.41005 0.00665 0.01493 1.00000
O5 O 0.25090 0.60017 0.73149 1.00000
O6 O 0.75090 0.39983 0.26851 1.00000
O7 O 0.50036 0.48450 0.71863 1.00000
O8 O 0.00036 0.51550 0.28137 1.00000
O9 O 0.63927 0.96435 0.71897 1.00000
O10 O 0.13927 0.03565 0.28103 1.00000
O11 O 0.81279 0.18301 0.89270 1.00000
O12 O 0.31279 0.81699 0.10730 1.00000
O13 O 0.50272 0.57848 0.00750 1.00000
O14 O 0.00272 0.42152 0.99250 1.00000
O15 O 0.12938 0.86676 0.68392 1.00000
O16 O 0.62938 0.13324 0.31608 1.00000
O17 O 0.90928 0.40046 0.78763 1.00000
O18 O 0.40928 0.59954 0.21237 1.00000
O19 O 0.00406 0.60673 0.58568 1.00000
O20 O 0.50406 0.39327 0.41432 1.00000
O21 O 0.75750 0.78157 0.08622 1.00000
O22 O 0.25750 0.21843 0.91378 1.00000
O23 O 0.83069 0.78323 0.59004 1.00000
O24 O 0.33069 0.21677 0.40996 1.00000
O25 O 0.50702 0.80179 0.19324 1.00000
O26 O 0.00702 0.19821 0.80676 1.00000
O27 O 0.99563 0.81647 0.89454 1.00000
O28 O 0.49563 0.18353 0.10546 1.00000
O29 O 0.63467 0.73085 0.55000 1.00000
O30 O 0.13467 0.26915 0.45000 1.00000
O31 O 0.65408 0.35231 0.63043 1.00000
O32 O 0.15408 0.64769 0.36957 1.00000
O33 O 0.85584 0.56592 0.19663 1.00000
O34 O 0.35584 0.43408 0.80337 1.00000
O35 O 0.41138 0.86399 0.56088 1.00000
O36 O 0.91138 0.13601 0.43912 1.00000
O37 O 0.14510 0.94675 0.98979 1.00000
O38 O 0.64510 0.05325 0.01021 1.00000
O39 O 0.64349 0.42849 0.94018 1.00000
O40 O 0.14349 0.57151 0.05982 1.00000
O41 O 0.73002 0.95679 0.49778 1.00000
O42 O 0.23002 0.04321 0.50222 1.00000
O43 O 0.73712 0.55263 0.70226 1.00000
O44 O 0.23712 0.44737 0.29774 1.00000
