CsYH8(SO6)2
Alexandria ALEXAlex-ID: agm006322232 · 空间群: P2_1/c (#14)
基础信息
化学式
CsYH8(SO6)2
Alex-ID
agm006322232
元素数
5
位点数
96
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,126.69
ų
晶胞参数 a
6.8811
Å
晶胞参数 b
18.9169
Å
晶胞参数 c
8.7062
Å
α 角
90.00
°
β 角
96.19
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
CsYH8(SO6)2
Cs
4.00 · 4.2%
Y
4.00 · 4.2%
H
32.00 · 33.3%
S
8.00 · 8.3%
O
48.00 · 50.0%
能量与稳定性
凸包上方能量
0.0229
eV/atom
形成能
-2.0105
eV/atom
校正后总能量
-596.9685
eV
原始总能量
-557.9509
eV
电子结构
间接带隙
5.4320
eV
直接带隙
5.4409
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABC2D8E12_11_spg14
分解产物
CsY(SO4)2 H2O
计算时间
2025-02-28 01:29:02
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: agm006322232).
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 agm006322232
data_agm006322232
_cell_length_a 6.88113
_cell_length_b 18.91685
_cell_length_c 8.70624
_cell_angle_alpha 90.00000
_cell_angle_beta 96.18682
_cell_angle_gamma 90.00000
_cell_volume 1126.68599
_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 0.63925 0.71652 0.12675 1.00000
Cs2 Cs 0.36075 0.21652 0.37325 1.00000
Cs3 Cs 0.36075 0.28348 0.87325 1.00000
Cs4 Cs 0.63925 0.78348 0.62675 1.00000
Y1 Y 0.15543 0.87791 0.25744 1.00000
Y2 Y 0.84457 0.37791 0.24256 1.00000
Y3 Y 0.84457 0.12209 0.74256 1.00000
Y4 Y 0.15543 0.62209 0.75744 1.00000
H1 H 0.27604 0.93275 0.59193 1.00000
H2 H 0.72396 0.43275 0.90807 1.00000
H3 H 0.72396 0.06725 0.40807 1.00000
H4 H 0.27604 0.56725 0.09193 1.00000
H5 H 0.15917 0.86314 0.60773 1.00000
H6 H 0.84083 0.36314 0.89227 1.00000
H7 H 0.84083 0.13686 0.39227 1.00000
H8 H 0.15917 0.63686 0.10773 1.00000
H9 H 0.16448 0.98578 0.97698 1.00000
H10 H 0.83552 0.48578 0.52302 1.00000
H11 H 0.83552 0.01422 0.02302 1.00000
H12 H 0.16448 0.51422 0.47698 1.00000
H13 H 0.12634 0.90735 0.91698 1.00000
H14 H 0.87366 0.40735 0.58302 1.00000
H15 H 0.87366 0.09265 0.08302 1.00000
H16 H 0.12634 0.59265 0.41698 1.00000
H17 H 0.21134 0.03288 0.23110 1.00000
H18 H 0.78866 0.53288 0.26890 1.00000
H19 H 0.78866 0.96712 0.76890 1.00000
H20 H 0.21134 0.46712 0.73110 1.00000
H21 H 0.17972 0.02358 0.40635 1.00000
H22 H 0.82028 0.52358 0.09365 1.00000
H23 H 0.82028 0.97642 0.59365 1.00000
H24 H 0.17972 0.47642 0.90635 1.00000
H25 H 0.70252 0.59362 0.48237 1.00000
H26 H 0.29748 0.09362 0.01763 1.00000
H27 H 0.29748 0.40638 0.51763 1.00000
H28 H 0.70252 0.90638 0.98237 1.00000
H29 H 0.53897 0.56132 0.35596 1.00000
H30 H 0.46103 0.06132 0.14404 1.00000
H31 H 0.46103 0.43867 0.64404 1.00000
H32 H 0.53897 0.93868 0.85596 1.00000
S1 S 0.67276 0.93069 0.28918 1.00000
S2 S 0.32724 0.43069 0.21082 1.00000
S3 S 0.32724 0.06931 0.71082 1.00000
S4 S 0.67276 0.56931 0.78918 1.00000
S5 S 0.12977 0.72614 0.38995 1.00000
S6 S 0.87023 0.22614 0.11005 1.00000
S7 S 0.87023 0.27386 0.61005 1.00000
S8 S 0.12977 0.77386 0.88995 1.00000
O1 O 0.48729 0.89031 0.25082 1.00000
O2 O 0.51271 0.39031 0.24918 1.00000
O3 O 0.51271 0.10969 0.74918 1.00000
O4 O 0.48729 0.60969 0.75082 1.00000
O5 O 0.81443 0.90395 0.18015 1.00000
O6 O 0.18557 0.40395 0.31985 1.00000
O7 O 0.18557 0.09605 0.81985 1.00000
O8 O 0.81443 0.59605 0.68015 1.00000
O9 O 0.36022 0.50744 0.23805 1.00000
O10 O 0.63978 0.00744 0.26195 1.00000
O11 O 0.63978 0.49256 0.76195 1.00000
O12 O 0.36022 0.99256 0.73805 1.00000
O13 O 0.75597 0.91715 0.44954 1.00000
O14 O 0.24403 0.41715 0.05046 1.00000
O15 O 0.24403 0.08285 0.55046 1.00000
O16 O 0.75597 0.58285 0.94954 1.00000
O17 O 0.31533 0.76087 0.35702 1.00000
O18 O 0.68467 0.26087 0.14298 1.00000
O19 O 0.68467 0.23913 0.64298 1.00000
O20 O 0.31533 0.73913 0.85702 1.00000
O21 O 0.13984 0.79470 0.05546 1.00000
O22 O 0.86016 0.29470 0.44454 1.00000
O23 O 0.86016 0.20530 0.94454 1.00000
O24 O 0.13984 0.70530 0.55546 1.00000
O25 O 0.97334 0.78138 0.35745 1.00000
O26 O 0.02666 0.28138 0.14255 1.00000
O27 O 0.02666 0.21862 0.64255 1.00000
O28 O 0.97334 0.71862 0.85745 1.00000
O29 O 0.08451 0.66269 0.29196 1.00000
O30 O 0.91549 0.16269 0.20804 1.00000
O31 O 0.91549 0.33731 0.70804 1.00000
O32 O 0.08451 0.83731 0.79196 1.00000
O33 O 0.22432 0.89087 0.53142 1.00000
O34 O 0.77568 0.39087 0.96858 1.00000
O35 O 0.77568 0.10913 0.46858 1.00000
O36 O 0.22432 0.60913 0.03142 1.00000
O37 O 0.14813 0.93735 0.01139 1.00000
O38 O 0.85187 0.43735 0.48861 1.00000
O39 O 0.85187 0.06265 0.98861 1.00000
O40 O 0.14813 0.56265 0.51139 1.00000
O41 O 0.15660 0.99923 0.30469 1.00000
O42 O 0.84340 0.49923 0.19531 1.00000
O43 O 0.84340 0.00077 0.69531 1.00000
O44 O 0.15660 0.50077 0.80469 1.00000
O45 O 0.66204 0.58853 0.37034 1.00000
O46 O 0.33796 0.08853 0.12966 1.00000
O47 O 0.33796 0.41147 0.62966 1.00000
O48 O 0.66204 0.91147 0.87034 1.00000
