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CsCaZnTe3

Alexandria ALEX

Alex-ID: agm002142011 · 空间群: Cmcm (#63)

基础信息

化学式
CsCaZnTe3
Alex-ID
agm002142011
元素数
4
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
450.23
ų
晶胞参数 a
4.1080
Å
晶胞参数 b
9.2283
Å
晶胞参数 c
12.1816
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.86
°

组成

元素组成(原子分数)
组成信息
化学式
CsCaZnTe3
Cs
2.00 · 16.7%
Zn
2.00 · 16.7%
Te
6.00 · 50.0%
Ca
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0943
eV/atom
形成能
-0.9193
eV/atom
校正后总能量
-38.1552
eV
原始总能量
-38.1552
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0142
eV
费米能级态密度
5.8650
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_0_spg63

分解产物

Cs2ZnTe2 Cs2Te5 CaTe ZnTe

计算时间

2018-06-26 05:10:42

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: agm002142011).

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 agm002142011
data_agm002142011
_cell_length_a     4.10803
_cell_length_b     9.22833
_cell_length_c     12.18163
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.85947
_cell_volume       450.22632
_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 0.73277 0.46570 0.75000 1.00000
  Cs2 Cs 0.26723 0.53430 0.25000 1.00000
  Zn1 Zn 0.44990 0.89922 0.75000 1.00000
  Zn2 Zn 0.55010 0.10078 0.25000 1.00000
  Te1 Te 0.37106 0.74189 0.93510 1.00000
  Te2 Te 0.62894 0.25811 0.06490 1.00000
  Te3 Te 0.62894 0.25811 0.43510 1.00000
  Te4 Te 0.37106 0.74189 0.56490 1.00000
  Te5 Te 0.04839 0.09617 0.75000 1.00000
  Te6 Te 0.95161 0.90383 0.25000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
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