导航

HEAS Data Platform · 材料科学计算数据库

Sr3Cd7Ag4

Alexandria ALEX

Alex-ID: agm005697524 · 空间群: C2/m (#12)

基础信息

化学式
Sr3Cd7Ag4
Alex-ID
agm005697524
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
357.75
ų
晶胞参数 a
4.7795
Å
晶胞参数 b
8.9838
Å
晶胞参数 c
9.3891
Å
α 角
69.31
°
β 角
75.25
°
γ 角
74.57
°

组成

元素组成(原子分数)
组成信息
化学式
Sr3Cd7Ag4
Sr
3.00 · 21.4%
Cd
7.00 · 50.0%
Ag
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0067
eV/atom
形成能
-0.2634
eV/atom
校正后总能量
-26.6259
eV
原始总能量
-26.6259
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0065
eV
费米能级态密度
6.5820
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_31_spg12

分解产物

SrCd3Ag2 SrCd2Ag

计算时间

2023-06-29 17:37:55.275033

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: agm005697524).

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 agm005697524
data_agm005697524
_cell_length_a     4.77948
_cell_length_b     8.98375
_cell_length_c     9.38909
_cell_angle_alpha  69.31093
_cell_angle_beta   75.25466
_cell_angle_gamma  74.57319
_cell_volume       357.75195
_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
  Sr1 Sr 0.30376 0.19344 0.19904 1.00000
  Sr2 Sr 0.69624 0.80656 0.80096 1.00000
  Sr3 Sr 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.32571 0.82749 0.52109 1.00000
  Cd2 Cd 0.49688 0.20497 0.80127 1.00000
  Cd3 Cd 0.85294 0.37410 0.92002 1.00000
  Cd4 Cd 0.67429 0.17251 0.47891 1.00000
  Cd5 Cd 0.14706 0.62590 0.07998 1.00000
  Cd6 Cd 0.00000 0.00000 0.00000 1.00000
  Cd7 Cd 0.50312 0.79503 0.19873 1.00000
  Ag1 Ag 0.66187 0.45817 0.21808 1.00000
  Ag2 Ag 0.33813 0.54183 0.78192 1.00000
  Ag3 Ag 0.87764 0.90906 0.33567 1.00000
  Ag4 Ag 0.12236 0.09094 0.66433 1.00000
获取直接链接