CsH24Rh(SO10)2
Alexandria ALEXAlex-ID: agm005263185 · 空间群: Pa-3 (#205)
基础信息
化学式
CsH24Rh(SO10)2
Alex-ID
agm005263185
元素数
5
位点数
192
空间群
Pa-3 (#205)
晶系
cubic
体积
1,955.41
ų
晶胞参数 a
12.5049
Å
晶胞参数 b
12.5049
Å
晶胞参数 c
12.5049
Å
α 角
90.00
°
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
CsH24Rh(SO10)2
Cs
4.00 · 2.1%
H
96.00 · 50.0%
Rh
4.00 · 2.1%
S
8.00 · 4.2%
O
80.00 · 41.7%
能量与稳定性
凸包上方能量
0.0007
eV/atom
形成能
-1.5254
eV/atom
校正后总能量
-1,066.3938
eV
原始总能量
-1,004.9029
eV
电子结构
间接带隙
2.5982
eV
直接带隙
2.5982
eV
费米能级态密度
0.0000
总磁矩
0.8089
μB
其他信息
原型 ID
ABC2D20E24_0_spg205
分解产物
H18SO12 CsHSO4 H2O HRhO2
计算时间
2023-04-30 00:15:40.257606
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: agm005263185).
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 agm005263185
data_agm005263185
_cell_length_a 12.50488
_cell_length_b 12.50488
_cell_length_c 12.50488
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1955.41107
_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 0.00000 0.00000 0.50000 1.00000
Cs2 Cs 0.00000 0.50000 0.00000 1.00000
Cs3 Cs 0.50000 0.00000 0.00000 1.00000
Cs4 Cs 0.50000 0.50000 0.50000 1.00000
H1 H 0.22113 0.61704 0.17996 1.00000
H2 H 0.77887 0.11704 0.32004 1.00000
H3 H 0.27887 0.38296 0.67996 1.00000
H4 H 0.72113 0.88296 0.82004 1.00000
H5 H 0.17996 0.22113 0.61704 1.00000
H6 H 0.32004 0.77887 0.11704 1.00000
H7 H 0.67996 0.27887 0.38296 1.00000
H8 H 0.82004 0.72113 0.88296 1.00000
H9 H 0.61704 0.17996 0.22113 1.00000
H10 H 0.11704 0.32004 0.77887 1.00000
H11 H 0.38296 0.67996 0.27887 1.00000
H12 H 0.88296 0.82004 0.72113 1.00000
H13 H 0.77887 0.38296 0.82004 1.00000
H14 H 0.22113 0.88296 0.67996 1.00000
H15 H 0.72113 0.61704 0.32004 1.00000
H16 H 0.27887 0.11704 0.17996 1.00000
H17 H 0.82004 0.77887 0.38296 1.00000
H18 H 0.67996 0.22113 0.88296 1.00000
H19 H 0.32004 0.72113 0.61704 1.00000
H20 H 0.17996 0.27887 0.11704 1.00000
H21 H 0.38296 0.82004 0.77887 1.00000
H22 H 0.88296 0.67996 0.22113 1.00000
H23 H 0.61704 0.32004 0.72113 1.00000
H24 H 0.11704 0.17996 0.27887 1.00000
H25 H 0.22432 0.49446 0.20774 1.00000
H26 H 0.77568 0.99446 0.29226 1.00000
H27 H 0.27568 0.50554 0.70774 1.00000
H28 H 0.72432 0.00554 0.79226 1.00000
H29 H 0.20774 0.22432 0.49446 1.00000
H30 H 0.29226 0.77568 0.99446 1.00000
H31 H 0.70774 0.27568 0.50554 1.00000
H32 H 0.79226 0.72432 0.00554 1.00000
H33 H 0.49446 0.20774 0.22432 1.00000
H34 H 0.99446 0.29226 0.77568 1.00000
H35 H 0.50554 0.70774 0.27568 1.00000
H36 H 0.00554 0.79226 0.72432 1.00000
H37 H 0.77568 0.50554 0.79226 1.00000
H38 H 0.22432 0.00554 0.70774 1.00000
H39 H 0.72432 0.49446 0.29226 1.00000
H40 H 0.27568 0.99446 0.20774 1.00000
H41 H 0.79226 0.77568 0.50554 1.00000
H42 H 0.70774 0.22432 0.00554 1.00000
H43 H 0.29226 0.72432 0.49446 1.00000
H44 H 0.20774 0.27568 0.99446 1.00000
H45 H 0.50554 0.79226 0.77568 1.00000
H46 H 0.00554 0.70774 0.22432 1.00000
H47 H 0.49446 0.29226 0.72432 1.00000
H48 H 0.99446 0.20774 0.27568 1.00000
H49 H 0.57474 0.69249 0.03644 1.00000
H50 H 0.42526 0.19249 0.46356 1.00000
H51 H 0.92526 0.30751 0.53644 1.00000
H52 H 0.07474 0.80751 0.96356 1.00000
H53 H 0.03644 0.57474 0.69249 1.00000
H54 H 0.46356 0.42526 0.19249 1.00000
H55 H 0.53644 0.92526 0.30751 1.00000
H56 H 0.96356 0.07474 0.80751 1.00000
H57 H 0.69249 0.03644 0.57474 1.00000
H58 H 0.19249 0.46356 0.42526 1.00000
H59 H 0.30751 0.53644 0.92526 1.00000
H60 H 0.80751 0.96356 0.07474 1.00000
H61 H 0.42526 0.30751 0.96356 1.00000
H62 H 0.57474 0.80751 0.53644 1.00000
H63 H 0.07474 0.69249 0.46356 1.00000
H64 H 0.92526 0.19249 0.03644 1.00000
H65 H 0.96356 0.42526 0.30751 1.00000
H66 H 0.53644 0.57474 0.80751 1.00000
H67 H 0.46356 0.07474 0.69249 1.00000
H68 H 0.03644 0.92526 0.19249 1.00000
H69 H 0.30751 0.96356 0.42526 1.00000
H70 H 0.80751 0.53644 0.57474 1.00000
H71 H 0.69249 0.46356 0.07474 1.00000
H72 H 0.19249 0.03644 0.92526 1.00000
H73 H 0.44445 0.70764 0.02182 1.00000
H74 H 0.55555 0.20764 0.47818 1.00000
H75 H 0.05555 0.29236 0.52182 1.00000
H76 H 0.94445 0.79236 0.97818 1.00000
H77 H 0.02182 0.44445 0.70764 1.00000
H78 H 0.47818 0.55555 0.20764 1.00000
H79 H 0.52182 0.05555 0.29236 1.00000
H80 H 0.97818 0.94445 0.79236 1.00000
H81 H 0.70764 0.02182 0.44445 1.00000
H82 H 0.20764 0.47818 0.55555 1.00000
H83 H 0.29236 0.52182 0.05555 1.00000
H84 H 0.79236 0.97818 0.94445 1.00000
H85 H 0.55555 0.29236 0.97818 1.00000
H86 H 0.44445 0.79236 0.52182 1.00000
H87 H 0.94445 0.70764 0.47818 1.00000
H88 H 0.05555 0.20764 0.02182 1.00000
H89 H 0.97818 0.55555 0.29236 1.00000
H90 H 0.52182 0.44445 0.79236 1.00000
H91 H 0.47818 0.94445 0.70764 1.00000
H92 H 0.02182 0.05555 0.20764 1.00000
H93 H 0.29236 0.97818 0.55555 1.00000
H94 H 0.79236 0.52182 0.44445 1.00000
H95 H 0.70764 0.47818 0.94445 1.00000
H96 H 0.20764 0.02182 0.05555 1.00000
Rh1 Rh 0.50000 0.50000 0.00000 1.00000
Rh2 Rh 0.50000 0.00000 0.50000 1.00000
Rh3 Rh 0.00000 0.50000 0.50000 1.00000
Rh4 Rh 0.00000 0.00000 0.00000 1.00000
S1 S 0.19128 0.80872 0.30872 1.00000
S2 S 0.80872 0.30872 0.19128 1.00000
S3 S 0.30872 0.19128 0.80872 1.00000
S4 S 0.69128 0.69128 0.69128 1.00000
S5 S 0.80872 0.19128 0.69128 1.00000
S6 S 0.19128 0.69128 0.80872 1.00000
S7 S 0.69128 0.80872 0.19128 1.00000
S8 S 0.30872 0.30872 0.30872 1.00000
O1 O 0.26077 0.73923 0.23923 1.00000
O2 O 0.73923 0.23923 0.26077 1.00000
O3 O 0.23923 0.26077 0.73923 1.00000
O4 O 0.76077 0.76077 0.76077 1.00000
O5 O 0.73923 0.26077 0.76077 1.00000
O6 O 0.26077 0.76077 0.73923 1.00000
O7 O 0.76077 0.73923 0.26077 1.00000
O8 O 0.23923 0.23923 0.23923 1.00000
O9 O 0.08323 0.81829 0.25941 1.00000
O10 O 0.91677 0.31829 0.24059 1.00000
O11 O 0.41677 0.18171 0.75941 1.00000
O12 O 0.58323 0.68171 0.74059 1.00000
O13 O 0.25941 0.08323 0.81829 1.00000
O14 O 0.24059 0.91677 0.31829 1.00000
O15 O 0.75941 0.41677 0.18171 1.00000
O16 O 0.74059 0.58323 0.68171 1.00000
O17 O 0.81829 0.25941 0.08323 1.00000
O18 O 0.31829 0.24059 0.91677 1.00000
O19 O 0.18171 0.75941 0.41677 1.00000
O20 O 0.68171 0.74059 0.58323 1.00000
O21 O 0.91677 0.18171 0.74059 1.00000
O22 O 0.08323 0.68171 0.75941 1.00000
O23 O 0.58323 0.81829 0.24059 1.00000
O24 O 0.41677 0.31829 0.25941 1.00000
O25 O 0.74059 0.91677 0.18171 1.00000
O26 O 0.75941 0.08323 0.68171 1.00000
O27 O 0.24059 0.58323 0.81829 1.00000
O28 O 0.25941 0.41677 0.31829 1.00000
O29 O 0.18171 0.74059 0.91677 1.00000
O30 O 0.68171 0.75941 0.08323 1.00000
O31 O 0.81829 0.24059 0.58323 1.00000
O32 O 0.31829 0.25941 0.41677 1.00000
O33 O 0.21215 0.54520 0.14766 1.00000
O34 O 0.78785 0.04520 0.35234 1.00000
O35 O 0.28785 0.45480 0.64766 1.00000
O36 O 0.71215 0.95480 0.85234 1.00000
O37 O 0.14766 0.21215 0.54520 1.00000
O38 O 0.35234 0.78785 0.04520 1.00000
O39 O 0.64766 0.28785 0.45480 1.00000
O40 O 0.85234 0.71215 0.95480 1.00000
O41 O 0.54520 0.14766 0.21215 1.00000
O42 O 0.04520 0.35234 0.78785 1.00000
O43 O 0.45480 0.64766 0.28785 1.00000
O44 O 0.95480 0.85234 0.71215 1.00000
O45 O 0.78785 0.45480 0.85234 1.00000
O46 O 0.21215 0.95480 0.64766 1.00000
O47 O 0.71215 0.54520 0.35234 1.00000
O48 O 0.28785 0.04520 0.14766 1.00000
O49 O 0.85234 0.78785 0.45480 1.00000
O50 O 0.64766 0.21215 0.95480 1.00000
O51 O 0.35234 0.71215 0.54520 1.00000
O52 O 0.14766 0.28785 0.04520 1.00000
O53 O 0.45480 0.85234 0.78785 1.00000
O54 O 0.95480 0.64766 0.21215 1.00000
O55 O 0.54520 0.35234 0.71215 1.00000
O56 O 0.04520 0.14766 0.28785 1.00000
O57 O 0.51007 0.66368 0.99888 1.00000
O58 O 0.48993 0.16368 0.50112 1.00000
O59 O 0.98993 0.33632 0.49888 1.00000
O60 O 0.01007 0.83632 0.00112 1.00000
O61 O 0.99888 0.51007 0.66368 1.00000
O62 O 0.50112 0.48993 0.16368 1.00000
O63 O 0.49888 0.98993 0.33632 1.00000
O64 O 0.00112 0.01007 0.83632 1.00000
O65 O 0.66368 0.99888 0.51007 1.00000
O66 O 0.16368 0.50112 0.48993 1.00000
O67 O 0.33632 0.49888 0.98993 1.00000
O68 O 0.83632 0.00112 0.01007 1.00000
O69 O 0.48993 0.33632 0.00112 1.00000
O70 O 0.51007 0.83632 0.49888 1.00000
O71 O 0.01007 0.66368 0.50112 1.00000
O72 O 0.98993 0.16368 0.99888 1.00000
O73 O 0.00112 0.48993 0.33632 1.00000
O74 O 0.49888 0.51007 0.83632 1.00000
O75 O 0.50112 0.01007 0.66368 1.00000
O76 O 0.99888 0.98993 0.16368 1.00000
O77 O 0.33632 0.00112 0.48993 1.00000
O78 O 0.83632 0.49888 0.51007 1.00000
O79 O 0.66368 0.50112 0.01007 1.00000
O80 O 0.16368 0.99888 0.98993 1.00000
