Rb2Cd3(B4O7)4
Alexandria ALEXAlex-ID: agm005249780 · 空间群: C2/c (#15)
基础信息
化学式
Rb2Cd3(B4O7)4
Alex-ID
agm005249780
元素数
4
位点数
98
空间群
C2/c (#15)
晶系
monoclinic
体积
1,145.46
ų
晶胞参数 a
11.5746
Å
晶胞参数 b
11.5746
Å
晶胞参数 c
13.5158
Å
α 角
88.54
°
β 角
88.54
°
γ 角
39.26
°
组成
元素组成（原子分数）
组成信息
化学式
Rb2Cd3(B4O7)4
Rb
4.00 · 4.1%
Cd
6.00 · 6.1%
B
32.00 · 32.7%
O
56.00 · 57.1%
能量与稳定性
凸包上方能量
0.0049
eV/atom
形成能
-2.6836
eV/atom
校正后总能量
-763.7440
eV
原始总能量
-724.4158
eV
电子结构
间接带隙
4.4790
eV
直接带隙
4.4790
eV
费米能级态密度
0.0000
总磁矩
-0.0001
μB
其他信息
原型 ID
A2B3C16D28_0_spg15
分解产物
CdB4O7 Rb5B19O31 RbCd(BO2)3
计算时间
2023-04-27 18:05:15.838866
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: agm005249780).
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 agm005249780
data_agm005249780
_cell_length_a 11.57457
_cell_length_b 11.57457
_cell_length_c 13.51585
_cell_angle_alpha 88.53649
_cell_angle_beta 88.53649
_cell_angle_gamma 39.25929
_cell_volume 1145.46192
_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
Rb1 Rb 0.21908 0.28148 0.90639 1.00000
Rb2 Rb 0.71852 0.78092 0.59361 1.00000
Rb3 Rb 0.78092 0.71852 0.09361 1.00000
Rb4 Rb 0.28148 0.21908 0.40639 1.00000
Cd1 Cd 0.74276 0.25724 0.25000 1.00000
Cd2 Cd 0.25724 0.74276 0.75000 1.00000
Cd3 Cd 0.24351 0.75834 0.10152 1.00000
Cd4 Cd 0.24166 0.75649 0.39848 1.00000
Cd5 Cd 0.75649 0.24166 0.89848 1.00000
Cd6 Cd 0.75834 0.24351 0.60152 1.00000
B1 B 0.99424 0.15983 0.41222 1.00000
B2 B 0.84017 0.00576 0.08778 1.00000
B3 B 0.00576 0.84017 0.58778 1.00000
B4 B 0.15983 0.99424 0.91222 1.00000
B5 B 0.17164 0.02125 0.24098 1.00000
B6 B 0.97875 0.82836 0.25902 1.00000
B7 B 0.82836 0.97875 0.75902 1.00000
B8 B 0.02125 0.17164 0.74098 1.00000
B9 B 0.48653 0.32810 0.08732 1.00000
B10 B 0.67190 0.51347 0.41268 1.00000
B11 B 0.51347 0.67190 0.91268 1.00000
B12 B 0.32810 0.48653 0.58732 1.00000
B13 B 0.51541 0.67647 0.24750 1.00000
B14 B 0.32353 0.48459 0.25250 1.00000
B15 B 0.48459 0.32353 0.75250 1.00000
B16 B 0.67647 0.51541 0.74750 1.00000
B17 B 0.99735 0.17753 0.07877 1.00000
B18 B 0.82247 0.00265 0.42123 1.00000
B19 B 0.00265 0.82247 0.92123 1.00000
B20 B 0.17753 0.99735 0.57877 1.00000
B21 B 0.65144 0.48837 0.07702 1.00000
B22 B 0.51163 0.34856 0.42298 1.00000
B23 B 0.34856 0.51163 0.92298 1.00000
B24 B 0.48837 0.65144 0.57702 1.00000
B25 B 0.28630 0.33384 0.16013 1.00000
B26 B 0.66616 0.71370 0.33987 1.00000
B27 B 0.71370 0.66616 0.83987 1.00000
B28 B 0.33384 0.28630 0.66013 1.00000
B29 B 0.22991 0.14612 0.65258 1.00000
B30 B 0.85388 0.77009 0.84742 1.00000
B31 B 0.77009 0.85388 0.34742 1.00000
B32 B 0.14612 0.22991 0.15258 1.00000
O1 O 0.12373 0.01468 0.01235 1.00000
O2 O 0.98532 0.87627 0.48765 1.00000
O3 O 0.87627 0.98532 0.98765 1.00000
O4 O 0.01468 0.12373 0.51235 1.00000
O5 O 0.83095 0.32321 0.37430 1.00000
O6 O 0.67679 0.16905 0.12570 1.00000
O7 O 0.16905 0.67679 0.62570 1.00000
O8 O 0.32321 0.83095 0.87430 1.00000
O9 O 0.01458 0.11048 0.17828 1.00000
O10 O 0.88952 0.98542 0.32172 1.00000
O11 O 0.98542 0.88952 0.82172 1.00000
O12 O 0.11048 0.01458 0.67828 1.00000
O13 O 0.19266 0.68534 0.95923 1.00000
O14 O 0.31466 0.80734 0.54077 1.00000
O15 O 0.80734 0.31466 0.04077 1.00000
O16 O 0.68534 0.19266 0.45923 1.00000
O17 O 0.63261 0.51482 0.17755 1.00000
O18 O 0.48518 0.36739 0.32245 1.00000
O19 O 0.36739 0.48518 0.82245 1.00000
O20 O 0.51482 0.63261 0.67755 1.00000
O21 O 0.32797 0.82705 0.21111 1.00000
O22 O 0.17295 0.67203 0.28889 1.00000
O23 O 0.67203 0.17295 0.78889 1.00000
O24 O 0.82705 0.32797 0.71111 1.00000
O25 O 0.38939 0.47924 0.15529 1.00000
O26 O 0.52076 0.61061 0.34471 1.00000
O27 O 0.61061 0.52076 0.84471 1.00000
O28 O 0.47924 0.38939 0.65529 1.00000
O29 O 0.39892 0.28093 0.08347 1.00000
O30 O 0.71907 0.60108 0.41653 1.00000
O31 O 0.60108 0.71907 0.91653 1.00000
O32 O 0.28093 0.39892 0.58347 1.00000
O33 O 0.97785 0.86536 0.15143 1.00000
O34 O 0.13464 0.02215 0.34857 1.00000
O35 O 0.02215 0.13464 0.84857 1.00000
O36 O 0.86536 0.97785 0.65143 1.00000
O37 O 0.11819 0.20883 0.73171 1.00000
O38 O 0.79117 0.88181 0.76829 1.00000
O39 O 0.88181 0.79117 0.26829 1.00000
O40 O 0.20883 0.11819 0.23171 1.00000
O41 O 0.40311 0.27035 0.74701 1.00000
O42 O 0.72965 0.59689 0.75299 1.00000
O43 O 0.59689 0.72965 0.25299 1.00000
O44 O 0.27035 0.40311 0.24701 1.00000
O45 O 0.04790 0.26119 0.07643 1.00000
O46 O 0.73881 0.95210 0.42357 1.00000
O47 O 0.95210 0.73881 0.92357 1.00000
O48 O 0.26119 0.04790 0.57643 1.00000
O49 O 0.50885 0.62603 0.01506 1.00000
O50 O 0.37397 0.49115 0.48494 1.00000
O51 O 0.49115 0.37397 0.98494 1.00000
O52 O 0.62603 0.50885 0.51506 1.00000
O53 O 0.17455 0.32587 0.14395 1.00000
O54 O 0.67413 0.82545 0.35605 1.00000
O55 O 0.82545 0.67413 0.85605 1.00000
O56 O 0.32587 0.17455 0.64395 1.00000
