CsB5(H2O3)4
Alexandria ALEXAlex-ID: agm005268302 · 空间群: P2_1/c (#14)
基础信息
化学式
CsB5(H2O3)4
Alex-ID
agm005268302
元素数
4
位点数
104
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,207.21
ų
晶胞参数 a
7.2561
Å
晶胞参数 b
11.6978
Å
晶胞参数 c
14.2228
Å
α 角
89.63
°
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
CsB5(H2O3)4
Cs
4.00 · 3.8%
B
20.00 · 19.2%
H
32.00 · 30.8%
O
48.00 · 46.2%
能量与稳定性
凸包上方能量
0.0003
eV/atom
形成能
-2.1773
eV/atom
校正后总能量
-705.0844
eV
原始总能量
-671.3744
eV
电子结构
间接带隙
5.5978
eV
直接带隙
5.5978
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB5C8D12_0_spg14
分解产物
CsB5(H2O3)4
计算时间
2023-04-30 03:41:28.618910
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: agm005268302).
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 agm005268302
data_agm005268302
_cell_length_a 7.25614
_cell_length_b 11.69778
_cell_length_c 14.22276
_cell_angle_alpha 89.63325
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1207.21390
_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
Cs1 Cs 0.70959 0.24813 0.09252 1.00000
Cs2 Cs 0.20959 0.75187 0.40748 1.00000
Cs3 Cs 0.29041 0.75187 0.90748 1.00000
Cs4 Cs 0.79041 0.24813 0.59252 1.00000
B1 B 0.83786 0.93188 0.23570 1.00000
B2 B 0.33786 0.06812 0.26430 1.00000
B3 B 0.16214 0.06812 0.76430 1.00000
B4 B 0.66214 0.93188 0.73570 1.00000
B5 B 0.80255 0.94166 0.06752 1.00000
B6 B 0.30255 0.05834 0.43248 1.00000
B7 B 0.19745 0.05834 0.93248 1.00000
B8 B 0.69745 0.94166 0.56752 1.00000
B9 B 0.00246 0.56769 0.13027 1.00000
B10 B 0.50246 0.43231 0.36973 1.00000
B11 B 0.99754 0.43231 0.86973 1.00000
B12 B 0.49754 0.56769 0.63027 1.00000
B13 B 0.67180 0.55547 0.14177 1.00000
B14 B 0.17180 0.44453 0.35823 1.00000
B15 B 0.32820 0.44453 0.85823 1.00000
B16 B 0.82820 0.55547 0.64177 1.00000
B17 B 0.82088 0.74894 0.14579 1.00000
B18 B 0.32088 0.25106 0.35421 1.00000
B19 B 0.17912 0.25106 0.85421 1.00000
B20 B 0.67912 0.74894 0.64579 1.00000
H1 H 0.71372 0.75055 0.33934 1.00000
H2 H 0.21372 0.24945 0.16066 1.00000
H3 H 0.28628 0.24945 0.66066 1.00000
H4 H 0.78628 0.75055 0.83934 1.00000
H5 H 0.68095 0.75459 0.45113 1.00000
H6 H 0.18095 0.24541 0.04887 1.00000
H7 H 0.31905 0.24541 0.54887 1.00000
H8 H 0.81905 0.75459 0.95113 1.00000
H9 H 0.94060 0.25874 0.32535 1.00000
H10 H 0.44060 0.74126 0.17465 1.00000
H11 H 0.05940 0.74126 0.67465 1.00000
H12 H 0.55940 0.25874 0.82535 1.00000
H13 H 0.71917 0.25071 0.33434 1.00000
H14 H 0.21917 0.74929 0.16566 1.00000
H15 H 0.28083 0.74929 0.66566 1.00000
H16 H 0.78083 0.25071 0.83434 1.00000
H17 H 0.84941 0.07386 0.31390 1.00000
H18 H 0.34941 0.92614 0.18610 1.00000
H19 H 0.15059 0.92614 0.68610 1.00000
H20 H 0.65059 0.07386 0.81390 1.00000
H21 H 0.73521 0.98273 0.93203 1.00000
H22 H 0.23521 0.01727 0.56797 1.00000
H23 H 0.26479 0.01727 0.06797 1.00000
H24 H 0.76479 0.98273 0.43203 1.00000
H25 H 0.15671 0.42710 0.11249 1.00000
H26 H 0.65671 0.57290 0.38751 1.00000
H27 H 0.84329 0.57290 0.88751 1.00000
H28 H 0.34329 0.42710 0.61249 1.00000
H29 H 0.39879 0.51459 0.13833 1.00000
H30 H 0.89879 0.48541 0.36167 1.00000
H31 H 0.60121 0.48541 0.86167 1.00000
H32 H 0.10121 0.51459 0.63833 1.00000
O1 O 0.65002 0.71280 0.39266 1.00000
O2 O 0.15002 0.28720 0.10734 1.00000
O3 O 0.34998 0.28720 0.60734 1.00000
O4 O 0.84998 0.71280 0.89266 1.00000
O5 O 0.83030 0.21330 0.30821 1.00000
O6 O 0.33030 0.78670 0.19179 1.00000
O7 O 0.16970 0.78670 0.69179 1.00000
O8 O 0.66970 0.21330 0.80821 1.00000
O9 O 0.85292 0.98765 0.32007 1.00000
O10 O 0.35292 0.01235 0.17993 1.00000
O11 O 0.14708 0.01235 0.67993 1.00000
O12 O 0.64708 0.98765 0.82007 1.00000
O13 O 0.77276 0.01418 0.99364 1.00000
O14 O 0.27276 0.98582 0.50636 1.00000
O15 O 0.22724 0.98582 0.00636 1.00000
O16 O 0.72724 0.01418 0.49364 1.00000
O17 O 0.16817 0.51300 0.11836 1.00000
O18 O 0.66817 0.48700 0.38164 1.00000
O19 O 0.83183 0.48700 0.88164 1.00000
O20 O 0.33183 0.51300 0.61836 1.00000
O21 O 0.52525 0.48257 0.14099 1.00000
O22 O 0.02525 0.51743 0.35901 1.00000
O23 O 0.47475 0.51743 0.85901 1.00000
O24 O 0.97475 0.48257 0.64099 1.00000
O25 O 0.83328 0.99590 0.15331 1.00000
O26 O 0.33328 0.00410 0.34669 1.00000
O27 O 0.16672 0.00410 0.84669 1.00000
O28 O 0.66672 0.99590 0.65331 1.00000
O29 O 0.84294 0.50235 0.13320 1.00000
O30 O 0.34294 0.49765 0.36680 1.00000
O31 O 0.15706 0.49765 0.86680 1.00000
O32 O 0.65706 0.50235 0.63320 1.00000
O33 O 0.82718 0.81501 0.23463 1.00000
O34 O 0.32718 0.18499 0.26537 1.00000
O35 O 0.17282 0.18499 0.76537 1.00000
O36 O 0.67282 0.81501 0.73463 1.00000
O37 O 0.79893 0.82476 0.06217 1.00000
O38 O 0.29893 0.17524 0.43783 1.00000
O39 O 0.20107 0.17524 0.93783 1.00000
O40 O 0.70107 0.82476 0.56217 1.00000
O41 O 0.99664 0.68441 0.13608 1.00000
O42 O 0.49664 0.31559 0.36392 1.00000
O43 O 0.00336 0.31559 0.86392 1.00000
O44 O 0.50336 0.68441 0.63608 1.00000
O45 O 0.65849 0.67185 0.14954 1.00000
O46 O 0.15849 0.32815 0.35046 1.00000
O47 O 0.34151 0.32815 0.85046 1.00000
O48 O 0.84151 0.67185 0.64954 1.00000
