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ZnCr4AgTe8

Alexandria ALEX

Alex-ID: agm061503448 · 空间群: F-43m (#216)

Alexandria Database API

基础信息

化学式
ZnCr4AgTe8
Alex-ID
agm061503448
元素数
4
位点数
14
空间群
F-43m (#216)
晶系
cubic
体积
376.77
ų
晶胞参数 a
8.1071
Å
晶胞参数 b
8.1071
Å
晶胞参数 c
8.1071
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
ZnCr4AgTe8
Zn
1.00 · 7.1%
Cr
4.00 · 28.6%
Ag
1.00 · 7.1%
Te
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0043
eV/atom
形成能
-0.2400
eV/atom
校正后总能量
-71.1163
eV
原始总能量
-71.1163
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
5.3189
总磁矩
11.4991
μB

其他信息

原型 ID

ABC4D8_591_spg216

分解产物

Cr2Te3 Cr2AgTe4 ZnTe

计算时间

2024-11-07 05:45:11.102507

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: agm061503448).

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 agm061503448
data_agm061503448
_cell_length_a     8.10707
_cell_length_b     8.10707
_cell_length_c     8.10707
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       376.77087
_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
  Zn1 Zn 0.75000 0.75000 0.75000 1.00000
  Cr1 Cr 0.12585 0.62244 0.12585 1.00000
  Cr2 Cr 0.12585 0.12585 0.12585 1.00000
  Cr3 Cr 0.62244 0.12585 0.12585 1.00000
  Cr4 Cr 0.12585 0.12585 0.62244 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.36220 0.91340 0.36220 1.00000
  Te2 Te 0.36220 0.36220 0.36220 1.00000
  Te3 Te 0.91340 0.36220 0.36220 1.00000
  Te4 Te 0.36220 0.36220 0.91340 1.00000
  Te5 Te 0.88546 0.34362 0.88546 1.00000
  Te6 Te 0.88546 0.88546 0.88546 1.00000
  Te7 Te 0.34362 0.88546 0.88546 1.00000
  Te8 Te 0.88546 0.88546 0.34362 1.00000
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