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Ac3In5Ag6

Alexandria ALEX

Alex-ID: agm005707771 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Ac3In5Ag6
Alex-ID
agm005707771
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
356.62
ų
晶胞参数 a
4.9731
Å
晶胞参数 b
9.1304
Å
晶胞参数 c
9.1304
Å
α 角
65.38
°
β 角
74.20
°
γ 角
74.20
°

组成

元素组成（原子分数）
组成信息
化学式
Ac3In5Ag6
Ac
3.00 · 21.4%
In
5.00 · 35.7%
Ag
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3209
eV/atom
校正后总能量
-47.7733
eV
原始总能量
-47.7733
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0454
eV
费米能级态密度
7.8868
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C6_14_spg71

分解产物

Ac3In5Ag6

计算时间

2023-06-30 06:01:58.527205

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: agm005707771).

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 agm005707771
data_agm005707771
_cell_length_a     4.97309
_cell_length_b     9.13041
_cell_length_c     9.13041
_cell_angle_alpha  65.38309
_cell_angle_beta   74.19665
_cell_angle_gamma  74.19665
_cell_volume       356.61950
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.69637 0.30363 0.30363 1.00000
  Ac3 Ac 0.30363 0.69637 0.69637 1.00000
  In1 In 0.66174 0.69191 0.98461 1.00000
  In2 In 0.33826 0.30809 0.01539 1.00000
  In3 In 0.66174 0.98461 0.69191 1.00000
  In4 In 0.33826 0.01539 0.30809 1.00000
  In5 In 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.68654 0.31346 1.00000
  Ag2 Ag 0.50000 0.31346 0.68654 1.00000
  Ag3 Ag 0.86531 0.41683 0.85254 1.00000
  Ag4 Ag 0.13469 0.58317 0.14746 1.00000
  Ag5 Ag 0.86531 0.85254 0.41683 1.00000
  Ag6 Ag 0.13469 0.14746 0.58317 1.00000
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