Ba2H20Ru2Cl10O11
Alexandria ALEXAlex-ID: agm005273678 · 空间群: C2/c (#15)
基础信息
化学式
Ba2H20Ru2Cl10O11
Alex-ID
agm005273678
元素数
5
位点数
90
空间群
C2/c (#15)
晶系
monoclinic
体积
1,283.77
ų
晶胞参数 a
8.9634
Å
晶胞参数 b
11.6294
Å
晶胞参数 c
14.0913
Å
α 角
80.72
°
β 角
71.46
°
γ 角
67.33
°
组成
元素组成（原子分数）
组成信息
化学式
Ba2H20Ru2Cl10O11
Ba
4.00 · 4.4%
H
40.00 · 44.4%
Ru
4.00 · 4.4%
Cl
20.00 · 22.2%
O
22.00 · 24.4%
能量与稳定性
凸包上方能量
0.0091
eV/atom
形成能
-1.5193
eV/atom
校正后总能量
-445.2764
eV
原始总能量
-429.8260
eV
电子结构
间接带隙
0.7038
eV
直接带隙
0.7038
eV
费米能级态密度
-1.7088
总磁矩
0.0004
μB
其他信息
原型 ID
A2B2C10D11E20_0_spg15
分解产物
RuCl2O BaRuCl6 H2O BaCl2
计算时间
2024-10-19 12:22:28
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: agm005273678).
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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005273678
data_agm005273678
_cell_length_a 8.96345
_cell_length_b 11.62942
_cell_length_c 14.09130
_cell_angle_alpha 80.71591
_cell_angle_beta 71.45503
_cell_angle_gamma 67.33279
_cell_volume 1283.77219
_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 0.68121 0.79040 0.83267 1.00000
Ba2 Ba 0.30428 0.70960 0.66733 1.00000
Ba3 Ba 0.31879 0.20960 0.16733 1.00000
Ba4 Ba 0.69572 0.29040 0.33267 1.00000
H1 H 0.25647 0.96449 0.88647 1.00000
H2 H 0.10744 0.53551 0.61353 1.00000
H3 H 0.74353 0.03551 0.11353 1.00000
H4 H 0.89256 0.46449 0.38647 1.00000
H5 H 0.27397 0.91701 0.99374 1.00000
H6 H 0.18473 0.58299 0.50626 1.00000
H7 H 0.72603 0.08299 0.00626 1.00000
H8 H 0.81527 0.41701 0.49374 1.00000
H9 H 0.64864 0.79638 0.59680 1.00000
H10 H 0.04182 0.70362 0.90320 1.00000
H11 H 0.35136 0.20362 0.40320 1.00000
H12 H 0.95818 0.29638 0.09680 1.00000
H13 H 0.50097 0.91360 0.64886 1.00000
H14 H 0.06342 0.58640 0.85114 1.00000
H15 H 0.49903 0.08640 0.35114 1.00000
H16 H 0.93658 0.41360 0.14886 1.00000
H17 H 0.72240 0.07186 0.79280 1.00000
H18 H 0.58706 0.42814 0.70720 1.00000
H19 H 0.27760 0.92814 0.20720 1.00000
H20 H 0.41294 0.57186 0.29280 1.00000
H21 H 0.55738 0.09158 0.88362 1.00000
H22 H 0.53257 0.40842 0.61638 1.00000
H23 H 0.44262 0.90842 0.11638 1.00000
H24 H 0.46743 0.59158 0.38362 1.00000
H25 H 0.33350 0.68992 0.90902 1.00000
H26 H 0.93244 0.81008 0.59098 1.00000
H27 H 0.66650 0.31008 0.09098 1.00000
H28 H 0.06756 0.18992 0.40902 1.00000
H29 H 0.48689 0.57479 0.85960 1.00000
H30 H 0.92128 0.92521 0.64040 1.00000
H31 H 0.51311 0.42521 0.14040 1.00000
H32 H 0.07872 0.07479 0.35960 1.00000
H33 H 0.67990 0.90238 0.04085 1.00000
H34 H 0.62312 0.59762 0.45915 1.00000
H35 H 0.32010 0.09762 0.95915 1.00000
H36 H 0.37688 0.40238 0.54085 1.00000
H37 H 0.71134 0.76079 0.07370 1.00000
H38 H 0.54583 0.73921 0.42630 1.00000
H39 H 0.28866 0.23921 0.92630 1.00000
H40 H 0.45417 0.26079 0.57370 1.00000
Ru1 Ru 0.90042 0.36970 0.83871 1.00000
Ru2 Ru 0.10882 0.13030 0.66129 1.00000
Ru3 Ru 0.09958 0.63030 0.16129 1.00000
Ru4 Ru 0.89118 0.86970 0.33871 1.00000
Cl1 Cl 0.92314 0.22004 0.97689 1.00000
Cl2 Cl 0.12007 0.27996 0.52311 1.00000
Cl3 Cl 0.07686 0.77996 0.02311 1.00000
Cl4 Cl 0.87993 0.72004 0.47689 1.00000
Cl5 Cl 0.86135 0.53352 0.71104 1.00000
Cl6 Cl 0.10591 0.96648 0.78896 1.00000
Cl7 Cl 0.13865 0.46648 0.28896 1.00000
Cl8 Cl 0.89409 0.03352 0.21104 1.00000
Cl9 Cl 0.76920 0.52330 0.95789 1.00000
Cl10 Cl 0.25039 0.97670 0.54211 1.00000
Cl11 Cl 0.23080 0.47670 0.04211 1.00000
Cl12 Cl 0.74961 0.02330 0.45789 1.00000
Cl13 Cl 0.62741 0.36692 0.85764 1.00000
Cl14 Cl 0.85197 0.13308 0.64236 1.00000
Cl15 Cl 0.37259 0.63308 0.14236 1.00000
Cl16 Cl 0.14803 0.86692 0.35764 1.00000
Cl17 Cl 0.16284 0.38825 0.82804 1.00000
Cl18 Cl 0.37914 0.11175 0.67196 1.00000
Cl19 Cl 0.83716 0.61175 0.17196 1.00000
Cl20 Cl 0.62086 0.88825 0.32804 1.00000
O1 O 0.00215 0.25000 0.75000 1.00000
O2 O 0.99785 0.75000 0.25000 1.00000
O3 O 0.33132 0.94870 0.92960 1.00000
O4 O 0.20962 0.55130 0.57040 1.00000
O5 O 0.66868 0.05130 0.07040 1.00000
O6 O 0.79038 0.44870 0.42960 1.00000
O7 O 0.55536 0.82211 0.65887 1.00000
O8 O 0.03634 0.67789 0.84113 1.00000
O9 O 0.44464 0.17789 0.34113 1.00000
O10 O 0.96366 0.32211 0.15887 1.00000
O11 O 0.66536 0.02786 0.84942 1.00000
O12 O 0.54265 0.47214 0.65058 1.00000
O13 O 0.33464 0.97214 0.15058 1.00000
O14 O 0.45735 0.52786 0.34942 1.00000
O15 O 0.42854 0.66514 0.84797 1.00000
O16 O 0.94164 0.83486 0.65203 1.00000
O17 O 0.57146 0.33486 0.15203 1.00000
O18 O 0.05836 0.16514 0.34797 1.00000
O19 O 0.65074 0.83042 0.03366 1.00000
O20 O 0.51482 0.66958 0.46634 1.00000
O21 O 0.34926 0.16958 0.96634 1.00000
O22 O 0.48518 0.33042 0.53366 1.00000
