Sr6InAg3

Alexandria ALEX

Alex-ID: agm005990014 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Sr6InAg3

Alex-ID

agm005990014

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

768.13

Å³

晶胞参数 a

4.8262

晶胞参数 b

12.0729

晶胞参数 c

14.1334

α 角

111.13

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sr6InAg3

12.00 · 60.0%

2.00 · 10.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.0876

eV/atom

形成能

-0.2138

eV/atom

校正后总能量

-47.1965

原始总能量

-47.1965

电子结构

间接带隙

0.0000

直接带隙

0.0124

费米能级态密度

16.5525

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_323_spg11

分解产物

Sr5InAg2 SrAg

计算时间

2023-09-22 03:48:39

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: agm005990014).

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 agm005990014
data_agm005990014
_cell_length_a     4.82623
_cell_length_b     12.07285
_cell_length_c     14.13345
_cell_angle_alpha  111.13038
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       768.13484
_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 0.75000 0.47923 0.61363 1.00000
  Sr2 Sr 0.25000 0.52077 0.38637 1.00000
  Sr3 Sr 0.75000 0.84317 0.09911 1.00000
  Sr4 Sr 0.25000 0.15683 0.90089 1.00000
  Sr5 Sr 0.75000 0.42678 0.09252 1.00000
  Sr6 Sr 0.25000 0.57322 0.90748 1.00000
  Sr7 Sr 0.75000 0.74604 0.32434 1.00000
  Sr8 Sr 0.25000 0.25396 0.67566 1.00000
  Sr9 Sr 0.75000 0.10920 0.43250 1.00000
  Sr10 Sr 0.25000 0.89080 0.56750 1.00000
  Sr11 Sr 0.75000 0.84086 0.79787 1.00000
  Sr12 Sr 0.25000 0.15914 0.20213 1.00000
  In1 In 0.75000 0.07825 0.70978 1.00000
  In2 In 0.25000 0.92175 0.29022 1.00000
  Ag1 Ag 0.75000 0.35528 0.83884 1.00000
  Ag2 Ag 0.25000 0.64472 0.16116 1.00000
  Ag3 Ag 0.75000 0.69573 0.53529 1.00000
  Ag4 Ag 0.25000 0.30427 0.46471 1.00000
  Ag5 Ag 0.75000 0.07923 0.02564 1.00000
  Ag6 Ag 0.25000 0.92077 0.97436 1.00000

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