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Cs2LiSiTe4

Alexandria ALEX

Alex-ID: agm004768898 · 空间群: Fddd (#70)

基础信息

化学式
Cs2LiSiTe4
Alex-ID
agm004768898
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
669.60
ų
晶胞参数 a
6.6614
Å
晶胞参数 b
8.4307
Å
晶胞参数 c
13.3996
Å
α 角
84.36
°
β 角
75.61
°
γ 角
66.73
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2LiSiTe4
Cs
4.00 · 25.0%
Li
2.00 · 12.5%
Si
2.00 · 12.5%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0722
eV/atom
形成能
-0.6538
eV/atom
校正后总能量
-53.6929
eV
原始总能量
-53.6929
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
13.5331
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D4_370_spg70

分解产物

Cs2Te5 Cs2Si2Te5 Cs4SiTe4 Li2Te

计算时间

2022-07-17 01:24:14.365638

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: agm004768898).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm004768898
data_agm004768898
_cell_length_a     6.66137
_cell_length_b     8.43065
_cell_length_c     13.39955
_cell_angle_alpha  84.36441
_cell_angle_beta   75.60727
_cell_angle_gamma  66.72974
_cell_volume       669.60301
_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 0.18170 0.00000 0.63660 1.00000
  Cs2 Cs 0.81830 0.00000 0.36340 1.00000
  Cs3 Cs 0.56830 0.50000 0.86340 1.00000
  Cs4 Cs 0.93170 0.50000 0.13660 1.00000
  Li1 Li 0.75000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.25000 0.50000 0.50000 1.00000
  Si2 Si 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.32041 0.81005 0.11261 1.00000
  Te2 Te 0.24307 0.18995 0.88739 1.00000
  Te3 Te 0.86954 0.81005 0.88739 1.00000
  Te4 Te 0.56698 0.18995 0.11261 1.00000
  Te5 Te 0.42959 0.68995 0.38739 1.00000
  Te6 Te 0.50693 0.31005 0.61261 1.00000
  Te7 Te 0.88046 0.68995 0.61261 1.00000
  Te8 Te 0.18302 0.31005 0.38739 1.00000
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