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Sr3Cd9Au2

Alexandria ALEX

Alex-ID: agm005601740 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Sr3Cd9Au2
Alex-ID
agm005601740
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
364.64
ų
晶胞参数 a
4.8547
Å
晶胞参数 b
9.2013
Å
晶胞参数 c
9.2013
Å
α 角
69.51
°
β 角
74.70
°
γ 角
74.70
°

组成

元素组成（原子分数）
组成信息
化学式
Sr3Cd9Au2
Sr
3.00 · 21.4%
Cd
9.00 · 64.3%
Au
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0384
eV/atom
形成能
-0.3283
eV/atom
校正后总能量
-24.5310
eV
原始总能量
-24.5310
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
7.0659
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_126_spg71

分解产物

SrCd2Au Sr3Cd11 Sr(Cd2Au)2

计算时间

2023-06-15 01:54:30.882280

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: agm005601740).

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 agm005601740
data_agm005601740
_cell_length_a     4.85471
_cell_length_b     9.20128
_cell_length_c     9.20128
_cell_angle_alpha  69.51431
_cell_angle_beta   74.70396
_cell_angle_gamma  74.70396
_cell_volume       364.63573
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.68333 0.31667 0.31667 1.00000
  Sr3 Sr 0.31667 0.68333 0.68333 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.67350 0.96557 0.68742 1.00000
  Cd3 Cd 0.32650 0.03443 0.31258 1.00000
  Cd4 Cd 0.67350 0.68742 0.96557 1.00000
  Cd5 Cd 0.32650 0.31258 0.03443 1.00000
  Cd6 Cd 0.87673 0.84382 0.40272 1.00000
  Cd7 Cd 0.12327 0.15618 0.59728 1.00000
  Cd8 Cd 0.87673 0.40272 0.84382 1.00000
  Cd9 Cd 0.12327 0.59728 0.15618 1.00000
  Au1 Au 0.50000 0.28316 0.71684 1.00000
  Au2 Au 0.50000 0.71684 0.28316 1.00000
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