Sr2(In3Ag2)3

Alexandria ALEX

Alex-ID: agm005656169 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式

Sr2(In3Ag2)3

Alex-ID

agm005656169

元素数

位点数

空间群

P6/mmm (#191)

晶系

hexagonal

体积

455.67

Å³

晶胞参数 a

6.1363

晶胞参数 b

6.1363

晶胞参数 c

13.9737

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Sr2(In3Ag2)3

2.00 · 11.8%

9.00 · 52.9%

6.00 · 35.3%

能量与稳定性

凸包上方能量

0.1286

eV/atom

形成能

-0.0687

eV/atom

校正后总能量

-46.5805

原始总能量

-46.5805

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.1809

总磁矩

0.0000

μB

其他信息

原型 ID

A2B6C9_22_spg191

分解产物

SrIn4Ag SrIn3Ag Sr(InAg)6

计算时间

2023-06-18 20:21:05.459540

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: agm005656169).

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 agm005656169
data_agm005656169
_cell_length_a     6.13630
_cell_length_b     6.13630
_cell_length_c     13.97366
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       455.67325
_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 0.66377 1.00000
  Sr2 Sr 0.00000 0.00000 0.33623 1.00000
  In1 In 0.50000 0.00000 0.83569 1.00000
  In2 In 0.00000 0.50000 0.83569 1.00000
  In3 In 0.50000 0.50000 0.83569 1.00000
  In4 In 0.50000 0.00000 0.16431 1.00000
  In5 In 0.00000 0.50000 0.16431 1.00000
  In6 In 0.50000 0.50000 0.16431 1.00000
  In7 In 0.50000 0.00000 0.50000 1.00000
  In8 In 0.00000 0.50000 0.50000 1.00000
  In9 In 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.33333 0.66667 0.00000 1.00000
  Ag2 Ag 0.66667 0.33333 0.00000 1.00000
  Ag3 Ag 0.33333 0.66667 0.66761 1.00000
  Ag4 Ag 0.66667 0.33333 0.66761 1.00000
  Ag5 Ag 0.66667 0.33333 0.33239 1.00000
  Ag6 Ag 0.33333 0.66667 0.33239 1.00000

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