CsY7Se11
Alexandria ALEXAlex-ID: agm008296282 · 空间群: Cmce (#64)
基础信息
化学式
CsY7Se11
Alex-ID
agm008296282
元素数
3
位点数
76
空间群
Cmce (#64)
晶系
orthorhombic
体积
2,347.17
ų
晶胞参数 a
10.8462
Å
晶胞参数 b
10.8462
Å
晶胞参数 c
20.1315
Å
α 角
90.00
°
β 角
90.00
°
γ 角
97.66
°
组成
元素组成（原子分数）
组成信息
化学式
CsY7Se11
Cs
4.00 · 5.3%
Y
28.00 · 36.8%
Se
44.00 · 57.9%
能量与稳定性
凸包上方能量
0.0037
eV/atom
形成能
-1.8762
eV/atom
校正后总能量
-480.5715
eV
原始总能量
-480.5715
eV
电子结构
间接带隙
1.5986
eV
直接带隙
1.6308
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB7C11_3_spg64
分解产物
CsY3Se5 Y2Se3
计算时间
2025-01-16 04:53:07
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: agm008296282).
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 agm008296282
data_agm008296282
_cell_length_a 10.84620
_cell_length_b 10.84620
_cell_length_c 20.13154
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 97.65534
_cell_volume 2347.16983
_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 0.58656 0.58656 0.09987 1.00000
Cs2 Cs 0.41344 0.41344 0.90013 1.00000
Cs3 Cs 0.91344 0.91344 0.59987 1.00000
Cs4 Cs 0.08656 0.08656 0.40013 1.00000
Y1 Y 0.90459 0.90459 0.17497 1.00000
Y2 Y 0.09541 0.09541 0.82503 1.00000
Y3 Y 0.59541 0.59541 0.67497 1.00000
Y4 Y 0.40459 0.40459 0.32503 1.00000
Y5 Y 0.54694 0.80107 0.32787 1.00000
Y6 Y 0.19893 0.45306 0.67213 1.00000
Y7 Y 0.69893 0.95306 0.82787 1.00000
Y8 Y 0.04694 0.30107 0.17213 1.00000
Y9 Y 0.45306 0.19893 0.67213 1.00000
Y10 Y 0.80107 0.54694 0.32787 1.00000
Y11 Y 0.30107 0.04694 0.17213 1.00000
Y12 Y 0.95306 0.69893 0.82787 1.00000
Y13 Y 0.87599 0.12401 0.00000 1.00000
Y14 Y 0.37599 0.62401 0.50000 1.00000
Y15 Y 0.12401 0.87599 0.00000 1.00000
Y16 Y 0.62401 0.37599 0.50000 1.00000
Y17 Y 0.66450 0.17346 0.15925 1.00000
Y18 Y 0.82654 0.33550 0.84075 1.00000
Y19 Y 0.32654 0.83550 0.65925 1.00000
Y20 Y 0.16450 0.67346 0.34075 1.00000
Y21 Y 0.33550 0.82654 0.84075 1.00000
Y22 Y 0.17346 0.66450 0.15925 1.00000
Y23 Y 0.67346 0.16450 0.34075 1.00000
Y24 Y 0.83550 0.32654 0.65925 1.00000
Y25 Y 0.50000 0.00000 0.00000 1.00000
Y26 Y 0.00000 0.50000 0.00000 1.00000
Y27 Y 0.50000 0.00000 0.50000 1.00000
Y28 Y 0.00000 0.50000 0.50000 1.00000
Se1 Se 0.71216 0.96238 0.08208 1.00000
Se2 Se 0.03762 0.28784 0.91792 1.00000
Se3 Se 0.53762 0.78784 0.58208 1.00000
Se4 Se 0.21216 0.46238 0.41792 1.00000
Se5 Se 0.28784 0.03762 0.91792 1.00000
Se6 Se 0.96238 0.71216 0.08208 1.00000
Se7 Se 0.46238 0.21216 0.41792 1.00000
Se8 Se 0.78784 0.53762 0.58208 1.00000
Se9 Se 0.86899 0.12697 0.24581 1.00000
Se10 Se 0.87303 0.13101 0.75419 1.00000
Se11 Se 0.37303 0.63101 0.74581 1.00000
Se12 Se 0.36899 0.62697 0.25419 1.00000
Se13 Se 0.13101 0.87303 0.75419 1.00000
Se14 Se 0.12697 0.86899 0.24581 1.00000
Se15 Se 0.62697 0.36899 0.25419 1.00000
Se16 Se 0.63101 0.37303 0.74581 1.00000
Se17 Se 0.33121 0.84027 0.08240 1.00000
Se18 Se 0.15973 0.66879 0.91760 1.00000
Se19 Se 0.65973 0.16879 0.58240 1.00000
Se20 Se 0.83121 0.34027 0.41760 1.00000
Se21 Se 0.66879 0.15973 0.91760 1.00000
Se22 Se 0.84027 0.33121 0.08240 1.00000
Se23 Se 0.34027 0.83121 0.41760 1.00000
Se24 Se 0.16879 0.65973 0.58240 1.00000
Se25 Se 0.45578 0.20043 0.08330 1.00000
Se26 Se 0.79957 0.54422 0.91670 1.00000
Se27 Se 0.29957 0.04422 0.58330 1.00000
Se28 Se 0.95578 0.70043 0.41670 1.00000
Se29 Se 0.54422 0.79957 0.91670 1.00000
Se30 Se 0.20043 0.45578 0.08330 1.00000
Se31 Se 0.70043 0.95578 0.41670 1.00000
Se32 Se 0.04422 0.29957 0.58330 1.00000
Se33 Se 0.73753 0.73753 0.24636 1.00000
Se34 Se 0.26247 0.26247 0.75364 1.00000
Se35 Se 0.76247 0.76247 0.74636 1.00000
Se36 Se 0.23753 0.23753 0.25364 1.00000
Se37 Se 0.57501 0.57501 0.40998 1.00000
Se38 Se 0.42499 0.42499 0.59002 1.00000
Se39 Se 0.92499 0.92499 0.90998 1.00000
Se40 Se 0.07501 0.07501 0.09002 1.00000
Se41 Se 0.51155 0.01155 0.25000 1.00000
Se42 Se 0.98845 0.48845 0.75000 1.00000
Se43 Se 0.48845 0.98845 0.75000 1.00000
Se44 Se 0.01155 0.51155 0.25000 1.00000
