CsScH2S2O9
Alexandria ALEXAlex-ID: agm006317153 · 空间群: P2_1/c (#14)
基础信息
化学式
CsScH2S2O9
Alex-ID
agm006317153
元素数
5
位点数
60
空间群
P2_1/c (#14)
晶系
monoclinic
体积
852.99
ų
晶胞参数 a
9.8850
Å
晶胞参数 b
8.6524
Å
晶胞参数 c
11.0337
Å
α 角
90.00
°
β 角
115.33
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
CsScH2S2O9
Cs
4.00 · 6.7%
Sc
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
0.0522
eV/atom
形成能
-2.3370
eV/atom
校正后总能量
-406.4029
eV
原始总能量
-375.8128
eV
电子结构
间接带隙
4.2240
eV
直接带隙
4.2282
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABC2D2E9_12_spg14
分解产物
CsSc(SO4)2 H2O
计算时间
2025-03-29 09:14:18
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: agm006317153).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006317153
data_agm006317153
_cell_length_a 9.88498
_cell_length_b 8.65237
_cell_length_c 11.03365
_cell_angle_alpha 90.00000
_cell_angle_beta 115.32590
_cell_angle_gamma 90.00000
_cell_volume 852.99277
_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 0.72750 0.36585 0.18077 1.00000
Cs2 Cs 0.27250 0.86585 0.31923 1.00000
Cs3 Cs 0.27250 0.63415 0.81923 1.00000
Cs4 Cs 0.72750 0.13415 0.68077 1.00000
Sc1 Sc 0.22911 0.10963 0.93064 1.00000
Sc2 Sc 0.77089 0.60963 0.56936 1.00000
Sc3 Sc 0.77089 0.89037 0.06936 1.00000
Sc4 Sc 0.22911 0.39037 0.43064 1.00000
H1 H 0.88423 0.61996 0.02264 1.00000
H2 H 0.11577 0.11996 0.47736 1.00000
H3 H 0.11577 0.38004 0.97736 1.00000
H4 H 0.88423 0.88004 0.52264 1.00000
H5 H 0.70823 0.62844 0.92765 1.00000
H6 H 0.29177 0.12844 0.57235 1.00000
H7 H 0.29177 0.37156 0.07235 1.00000
H8 H 0.70823 0.87156 0.42765 1.00000
S1 S 0.02118 0.30353 0.61184 1.00000
S2 S 0.97882 0.80353 0.88816 1.00000
S3 S 0.97882 0.69647 0.38816 1.00000
S4 S 0.02118 0.19647 0.11184 1.00000
S5 S 0.45447 0.09221 0.83754 1.00000
S6 S 0.54553 0.59221 0.66246 1.00000
S7 S 0.54553 0.90779 0.16246 1.00000
S8 S 0.45447 0.40779 0.33754 1.00000
O1 O 0.08977 0.20919 0.73760 1.00000
O2 O 0.91023 0.70919 0.76240 1.00000
O3 O 0.91023 0.79081 0.26240 1.00000
O4 O 0.08977 0.29081 0.23760 1.00000
O5 O 0.92097 0.41876 0.63520 1.00000
O6 O 0.07903 0.91876 0.86480 1.00000
O7 O 0.07903 0.58124 0.36480 1.00000
O8 O 0.92097 0.08124 0.13520 1.00000
O9 O 0.14040 0.11059 0.09042 1.00000
O10 O 0.85960 0.61059 0.40958 1.00000
O11 O 0.85960 0.88941 0.90958 1.00000
O12 O 0.14040 0.38941 0.59042 1.00000
O13 O 0.93657 0.20253 0.49736 1.00000
O14 O 0.06343 0.70253 0.00264 1.00000
O15 O 0.06343 0.79747 0.50264 1.00000
O16 O 0.93657 0.29747 0.99736 1.00000
O17 O 0.44179 0.15331 0.70909 1.00000
O18 O 0.55821 0.65331 0.79091 1.00000
O19 O 0.55821 0.84669 0.29091 1.00000
O20 O 0.44179 0.34669 0.20909 1.00000
O21 O 0.60575 0.02098 0.90765 1.00000
O22 O 0.39425 0.52098 0.59235 1.00000
O23 O 0.39425 0.97902 0.09235 1.00000
O24 O 0.60575 0.47902 0.40765 1.00000
O25 O 0.43114 0.21630 0.92259 1.00000
O26 O 0.56886 0.71630 0.57741 1.00000
O27 O 0.56886 0.78370 0.07741 1.00000
O28 O 0.43114 0.28370 0.42259 1.00000
O29 O 0.33192 0.97870 0.81744 1.00000
O30 O 0.66808 0.47870 0.68256 1.00000
O31 O 0.66808 0.02130 0.18256 1.00000
O32 O 0.33192 0.52130 0.31744 1.00000
O33 O 0.78611 0.64104 0.02272 1.00000
O34 O 0.21389 0.14104 0.47728 1.00000
O35 O 0.21389 0.35896 0.97728 1.00000
O36 O 0.78611 0.85896 0.52272 1.00000
