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CsZnGe

Alexandria ALEX

Alex-ID: agm005644659 · 空间群: P4_2/m (#84)

Alexandria Database API

基础信息

化学式
CsZnGe
Alex-ID
agm005644659
元素数
3
位点数
12
空间群
P4_2/m (#84)
晶系
tetragonal
体积
413.79
ų
晶胞参数 a
4.6034
Å
晶胞参数 b
9.4809
Å
晶胞参数 c
9.4809
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
CsZnGe
Cs
4.00 · 33.3%
Zn
4.00 · 33.3%
Ge
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1693
eV/atom
形成能
0.0135
eV/atom
校正后总能量
-26.8458
eV
原始总能量
-26.8458
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0781
eV
费米能级态密度
7.4065
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_8986_spg84

分解产物

Zn CsGe

计算时间

2023-06-18 14:46:14.353329

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: agm005644659).

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 agm005644659
data_agm005644659
_cell_length_a     4.60343
_cell_length_b     9.48093
_cell_length_c     9.48093
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       413.79282
_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 0.50000 0.30399 0.05041 1.00000
  Cs2 Cs 0.00000 0.94959 0.30399 1.00000
  Cs3 Cs 0.00000 0.05041 0.69601 1.00000
  Cs4 Cs 0.50000 0.69601 0.94959 1.00000
  Zn1 Zn 0.50000 0.55494 0.36382 1.00000
  Zn2 Zn 0.50000 0.44506 0.63618 1.00000
  Zn3 Zn 0.00000 0.36382 0.44506 1.00000
  Zn4 Zn 0.00000 0.63618 0.55494 1.00000
  Ge1 Ge 0.50000 0.74812 0.56297 1.00000
  Ge2 Ge 0.00000 0.43703 0.74812 1.00000
  Ge3 Ge 0.00000 0.56297 0.25188 1.00000
  Ge4 Ge 0.50000 0.25188 0.43703 1.00000
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