ZnCd3Ga2(AuS4)2

Alexandria ALEX

Alex-ID: agm010741832 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

ZnCd3Ga2(AuS4)2

Alex-ID

agm010741832

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

374.38

Å³

晶胞参数 a

6.6087

晶胞参数 b

6.8399

晶胞参数 c

8.2823

α 角

90.04

β 角

89.98

γ 角

90.03

组成

元素组成（原子分数）

组成信息

化学式

ZnCd3Ga2(AuS4)2

1.00 · 6.3%

3.00 · 18.8%

2.00 · 12.5%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0565

eV/atom

形成能

-0.8482

eV/atom

校正后总能量

-63.2535

原始总能量

-57.9459

电子结构

间接带隙

1.1980

直接带隙

1.1980

费米能级态密度

-0.0029

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D3E8_17_spg1

分解产物

CdS Cd(GaS2)2 Au2S ZnS

计算时间

2024-04-11 01:20:57.733037

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: agm010741832).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010741832
data_agm010741832
_cell_length_a     6.60867
_cell_length_b     6.83987
_cell_length_c     8.28231
_cell_angle_alpha  90.04166
_cell_angle_beta   89.97593
_cell_angle_gamma  90.02602
_cell_volume       374.38071
_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 0.02334 0.81522 0.24183 1.00000
  Cd1 Cd 0.99417 0.83181 0.74089 1.00000
  Cd2 Cd 0.50235 0.17092 0.23727 1.00000
  Cd3 Cd 0.50077 0.16069 0.75322 1.00000
  Ga1 Ga 0.51363 0.67090 0.50328 1.00000
  Ga2 Ga 0.99778 0.30550 0.99688 1.00000
  Au1 Au 0.97686 0.37725 0.44831 1.00000
  Au2 Au 0.43180 0.69078 0.09158 1.00000
  S1 S 0.15992 0.68717 0.48474 1.00000
  S2 S 0.65349 0.33562 0.99423 1.00000
  S3 S 0.61308 0.34851 0.49607 1.00000
  S4 S 0.09900 0.63787 0.00239 1.00000
  S5 S 0.65993 0.82534 0.27972 1.00000
  S6 S 0.60979 0.80334 0.74293 1.00000
  S7 S 0.11332 0.15348 0.22986 1.00000
  S8 S 0.11318 0.18561 0.75679 1.00000

获取直接链接