Cs2CdSi3Te8
Alexandria ALEXAlex-ID: agm011663345 · 空间群: P2_12_12_1 (#19)
基础信息
化学式
Cs2CdSi3Te8
Alex-ID
agm011663345
元素数
4
位点数
56
空间群
P2_12_12_1 (#19)
晶系
orthorhombic
体积
2,287.94
ų
晶胞参数 a
8.3762
Å
晶胞参数 b
19.0667
Å
晶胞参数 c
14.3259
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
Cs2CdSi3Te8
Cs
8.00 · 14.3%
Cd
4.00 · 7.1%
Si
12.00 · 21.4%
Te
32.00 · 57.1%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.4391
eV/atom
校正后总能量
-200.7459
eV
原始总能量
-200.7459
eV
电子结构
间接带隙
1.1834
eV
直接带隙
1.1834
eV
费米能级态密度
-0.0100
总磁矩
0.0000
μB
其他信息
原型 ID
AB2C3D8_74_spg19
分解产物
Cs2CdSi3Te8
计算时间
2025-01-02 03:05:53
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: agm011663345).
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 agm011663345
data_agm011663345
_cell_length_a 8.37622
_cell_length_b 19.06671
_cell_length_c 14.32589
_cell_angle_alpha 90.00000
_cell_angle_beta 89.99726
_cell_angle_gamma 90.00000
_cell_volume 2287.94487
_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 0.49477 0.94903 0.11682 1.00000
Cs2 Cs 0.50523 0.44903 0.88318 1.00000
Cs3 Cs 0.99488 0.05110 0.38326 1.00000
Cs4 Cs 0.00512 0.55110 0.61674 1.00000
Cs5 Cs 0.97336 0.65106 0.29306 1.00000
Cs6 Cs 0.02664 0.15106 0.70694 1.00000
Cs7 Cs 0.47337 0.34908 0.20680 1.00000
Cs8 Cs 0.52663 0.84908 0.79320 1.00000
Cd1 Cd 0.26601 0.65220 0.00043 1.00000
Cd2 Cd 0.73399 0.15220 0.99957 1.00000
Cd3 Cd 0.76590 0.34792 0.49942 1.00000
Cd4 Cd 0.23410 0.84792 0.50058 1.00000
Si1 Si 0.48184 0.67601 0.55411 1.00000
Si2 Si 0.51816 0.17601 0.44589 1.00000
Si3 Si 0.98189 0.32413 0.94592 1.00000
Si4 Si 0.01811 0.82413 0.05408 1.00000
Si5 Si 0.50747 0.52041 0.44788 1.00000
Si6 Si 0.49253 0.02041 0.55212 1.00000
Si7 Si 0.00754 0.47973 0.05205 1.00000
Si8 Si 0.99246 0.97973 0.94795 1.00000
Si9 Si 0.73259 0.84557 0.47370 1.00000
Si10 Si 0.26741 0.34557 0.52630 1.00000
Si11 Si 0.23250 0.15458 0.02638 1.00000
Si12 Si 0.76750 0.65458 0.97362 1.00000
Te1 Te 0.75247 0.54887 0.08726 1.00000
Te2 Te 0.24753 0.04887 0.91274 1.00000
Te3 Te 0.25243 0.45126 0.41266 1.00000
Te4 Te 0.74757 0.95126 0.58734 1.00000
Te5 Te 0.25960 0.52927 0.11724 1.00000
Te6 Te 0.74040 0.02927 0.88276 1.00000
Te7 Te 0.75956 0.47089 0.38266 1.00000
Te8 Te 0.24044 0.97089 0.61734 1.00000
Te9 Te 0.49265 0.84366 0.37020 1.00000
Te10 Te 0.50735 0.34366 0.62980 1.00000
Te11 Te 0.99262 0.15643 0.12995 1.00000
Te12 Te 0.00738 0.65643 0.87005 1.00000
Te13 Te 0.47360 0.15350 0.13025 1.00000
Te14 Te 0.52640 0.65350 0.86975 1.00000
Te15 Te 0.97366 0.84662 0.36982 1.00000
Te16 Te 0.02634 0.34662 0.63018 1.00000
Te17 Te 0.75058 0.76295 0.08248 1.00000
Te18 Te 0.24942 0.26295 0.91752 1.00000
Te19 Te 0.25072 0.23719 0.41741 1.00000
Te20 Te 0.74928 0.73719 0.58259 1.00000
Te21 Te 0.25605 0.76856 0.12733 1.00000
Te22 Te 0.74395 0.26856 0.87267 1.00000
Te23 Te 0.75599 0.23157 0.37251 1.00000
Te24 Te 0.24401 0.73157 0.62749 1.00000
Te25 Te 0.51821 0.55196 0.62252 1.00000
Te26 Te 0.48179 0.05196 0.37748 1.00000
Te27 Te 0.01832 0.44816 0.87742 1.00000
Te28 Te 0.98168 0.94816 0.12258 1.00000
Te29 Te 0.45825 0.64333 0.38033 1.00000
Te30 Te 0.54175 0.14333 0.61967 1.00000
Te31 Te 0.95838 0.35686 0.11969 1.00000
Te32 Te 0.04162 0.85686 0.88031 1.00000
