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Zn4Cd8Ga

Alexandria ALEX

Alex-ID: agm097731056 · 空间群: Pm (#6)

基础信息

化学式
Zn4Cd8Ga
Alex-ID
agm097731056
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
261.52
ų
晶胞参数 a
3.1240
Å
晶胞参数 b
9.8560
Å
晶胞参数 c
9.9460
Å
α 角
121.35
°
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
Zn4Cd8Ga
Zn
4.00 · 30.8%
Cd
8.00 · 61.5%
Ga
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0580
eV/atom
形成能
0.0573
eV/atom
校正后总能量
-14.7852
eV
原始总能量
-14.7852
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
2.9218
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1664_spg8

分解产物

Zn Cd Zn2Ga7

计算时间

2025-06-19 22:18:45

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: agm097731056).

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 agm097731056
data_agm097731056
_cell_length_a     3.12398
_cell_length_b     9.85605
_cell_length_c     9.94601
_cell_angle_alpha  121.35401
_cell_angle_beta   89.99697
_cell_angle_gamma  90.00405
_cell_volume       261.51793
_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 0.84699 0.78209 0.87653 1.00000
  Zn2 Zn 0.84671 0.52066 0.90273 1.00000
  Zn3 Zn 0.84681 0.48209 0.61544 1.00000
  Zn4 Zn 0.34757 0.91860 0.46169 1.00000
  Cd1 Cd 0.34578 0.34622 0.01062 1.00000
  Cd2 Cd 0.34616 0.71988 0.60193 1.00000
  Cd3 Cd 0.84582 0.62353 0.28641 1.00000
  Cd4 Cd 0.84558 0.09961 0.34181 1.00000
  Cd5 Cd 0.84579 0.04030 0.75281 1.00000
  Cd6 Cd 0.34597 0.26200 0.65916 1.00000
  Cd7 Cd 0.34545 0.36564 0.32863 1.00000
  Cd8 Cd 0.34603 0.78582 0.12856 1.00000
  Ga1 Ga 0.34534 0.05356 0.03369 1.00000
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