Sr3Sn7Au4

Alexandria ALEX

Alex-ID: agm005698350 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Sr3Sn7Au4

Alex-ID

agm005698350

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

368.89

Å³

晶胞参数 a

4.6667

晶胞参数 b

9.2184

晶胞参数 c

9.5323

α 角

70.87

β 角

75.83

γ 角

75.34

组成

元素组成（原子分数）

组成信息

化学式

Sr3Sn7Au4

3.00 · 21.4%

7.00 · 50.0%

4.00 · 28.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.5243

eV/atom

校正后总能量

-53.5384

原始总能量

-53.5384

电子结构

间接带隙

0.0000

直接带隙

0.0412

费米能级态密度

4.6588

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C7_8_spg12

分解产物

Sr3Sn7Au4

计算时间

2023-06-29 18:21:34.393666

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: agm005698350).

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 agm005698350
data_agm005698350
_cell_length_a     4.66669
_cell_length_b     9.21841
_cell_length_c     9.53225
_cell_angle_alpha  70.86927
_cell_angle_beta   75.83092
_cell_angle_gamma  75.33792
_cell_volume       368.88715
_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 0.31585 0.17912 0.18919 1.00000
  Sr2 Sr 0.68415 0.82088 0.81081 1.00000
  Sr3 Sr 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.31938 0.82180 0.53945 1.00000
  Sn2 Sn 0.49968 0.22085 0.77978 1.00000
  Sn3 Sn 0.83407 0.40016 0.93170 1.00000
  Sn4 Sn 0.68062 0.17820 0.46055 1.00000
  Sn5 Sn 0.16593 0.59984 0.06830 1.00000
  Sn6 Sn 0.00000 0.00000 0.00000 1.00000
  Sn7 Sn 0.50031 0.77915 0.22022 1.00000
  Au1 Au 0.65468 0.45621 0.23442 1.00000
  Au2 Au 0.34532 0.54379 0.76558 1.00000
  Au3 Au 0.87068 0.90008 0.35855 1.00000
  Au4 Au 0.12932 0.09992 0.64145 1.00000

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