RbYH2S2O9
Alexandria ALEXAlex-ID: agm006316617 · 空间群: P2_1/c (#14)
基础信息
化学式
RbYH2S2O9
Alex-ID
agm006316617
元素数
5
位点数
60
空间群
P2_1/c (#14)
晶系
monoclinic
体积
797.76
ų
晶胞参数 a
10.3260
Å
晶胞参数 b
8.3736
Å
晶胞参数 c
10.6321
Å
α 角
90.00
°
β 角
119.80
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
RbYH2S2O9
Rb
4.00 · 6.7%
Y
4.00 · 6.7%
H
8.00 · 13.3%
S
8.00 · 13.3%
O
36.00 · 60.0%
能量与稳定性
凸包上方能量
0.0124
eV/atom
形成能
-2.4007
eV/atom
校正后总能量
-411.1989
eV
原始总能量
-380.6087
eV
电子结构
间接带隙
5.5899
eV
直接带隙
5.5899
eV
费米能级态密度
0.0000
总磁矩
0.0001
μB
其他信息
原型 ID
ABC2D2E9_12_spg14
分解产物
RbY(SO4)2 H2O
计算时间
2024-12-21 15:01:28
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: agm006316617).
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 agm006316617
data_agm006316617
_cell_length_a 10.32601
_cell_length_b 8.37363
_cell_length_c 10.63211
_cell_angle_alpha 90.00000
_cell_angle_beta 119.79935
_cell_angle_gamma 90.00000
_cell_volume 797.75809
_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 0.79393 0.34103 0.81495 1.00000
Rb2 Rb 0.20607 0.84103 0.68505 1.00000
Rb3 Rb 0.20607 0.65897 0.18505 1.00000
Rb4 Rb 0.79393 0.15897 0.31495 1.00000
Y1 Y 0.25407 0.14358 0.03717 1.00000
Y2 Y 0.74593 0.64358 0.46283 1.00000
Y3 Y 0.74593 0.85642 0.96283 1.00000
Y4 Y 0.25407 0.35642 0.53717 1.00000
H1 H 0.55798 0.56445 0.84996 1.00000
H2 H 0.44202 0.06445 0.65004 1.00000
H3 H 0.44202 0.43555 0.15004 1.00000
H4 H 0.55798 0.93555 0.34996 1.00000
H5 H 0.66498 0.50980 0.00832 1.00000
H6 H 0.33502 0.00980 0.49168 1.00000
H7 H 0.33502 0.49020 0.99168 1.00000
H8 H 0.66498 0.99020 0.50832 1.00000
S1 S 0.50605 0.29322 0.40170 1.00000
S2 S 0.49395 0.79322 0.09830 1.00000
S3 S 0.49395 0.70678 0.59830 1.00000
S4 S 0.50605 0.20678 0.90170 1.00000
S5 S 0.05907 0.13268 0.18125 1.00000
S6 S 0.94093 0.63268 0.31875 1.00000
S7 S 0.94093 0.86732 0.81875 1.00000
S8 S 0.05907 0.36732 0.68125 1.00000
O1 O 0.44285 0.18237 0.27471 1.00000
O2 O 0.55715 0.68237 0.22529 1.00000
O3 O 0.55715 0.81763 0.72529 1.00000
O4 O 0.44285 0.31763 0.77471 1.00000
O5 O 0.59246 0.41582 0.37123 1.00000
O6 O 0.40754 0.91582 0.12877 1.00000
O7 O 0.40754 0.58418 0.62877 1.00000
O8 O 0.59246 0.08418 0.87123 1.00000
O9 O 0.37943 0.12661 0.90738 1.00000
O10 O 0.62057 0.62661 0.59262 1.00000
O11 O 0.62057 0.87339 0.09262 1.00000
O12 O 0.37943 0.37339 0.40738 1.00000
O13 O 0.60230 0.20517 0.53521 1.00000
O14 O 0.39770 0.70517 0.96479 1.00000
O15 O 0.39770 0.79483 0.46479 1.00000
O16 O 0.60230 0.29483 0.03521 1.00000
O17 O 0.08790 0.20572 0.31976 1.00000
O18 O 0.91210 0.70572 0.18024 1.00000
O19 O 0.91210 0.79428 0.68024 1.00000
O20 O 0.08790 0.29428 0.81976 1.00000
O21 O 0.90682 0.06025 0.11179 1.00000
O22 O 0.09318 0.56025 0.38821 1.00000
O23 O 0.09318 0.93975 0.88821 1.00000
O24 O 0.90682 0.43975 0.61179 1.00000
O25 O 0.06702 0.25719 0.08264 1.00000
O26 O 0.93298 0.75719 0.41736 1.00000
O27 O 0.93298 0.74281 0.91736 1.00000
O28 O 0.06702 0.24281 0.58264 1.00000
O29 O 0.17279 0.01120 0.20108 1.00000
O30 O 0.82721 0.51120 0.29892 1.00000
O31 O 0.82721 0.98880 0.79892 1.00000
O32 O 0.17279 0.48880 0.70108 1.00000
O33 O 0.65838 0.58363 0.93310 1.00000
O34 O 0.34162 0.08363 0.56690 1.00000
O35 O 0.34162 0.41637 0.06690 1.00000
O36 O 0.65838 0.91637 0.43310 1.00000
