Ac2AgSb4Au3

Alexandria ALEX

Alex-ID: agm004530240 · 空间群: P-4m2 (#115)

Alexandria Database API

基础信息

化学式

Ac2AgSb4Au3

Alex-ID

agm004530240

元素数

位点数

空间群

P-4m2 (#115)

晶系

tetragonal

体积

266.85

Å³

晶胞参数 a

4.9069

晶胞参数 b

4.9069

晶胞参数 c

11.0828

α 角

90.00

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

Ac2AgSb4Au3

2.00 · 20.0%

1.00 · 10.0%

4.00 · 40.0%

3.00 · 30.0%

能量与稳定性

凸包上方能量

0.1017

eV/atom

形成能

-0.5401

eV/atom

校正后总能量

-42.7905

原始总能量

-42.7905

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.2824

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D4_7_spg115

分解产物

Ag7Au2 Ag2Au Sb2Au Ac3Sb4Au3

计算时间

2022-06-21 00:52:02.094413

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: agm004530240).

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 agm004530240
data_agm004530240
_cell_length_a     4.90693
_cell_length_b     4.90693
_cell_length_c     11.08279
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.85052
_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 0.50000 0.00000 0.25510 1.00000
  Ac2 Ac 0.00000 0.50000 0.74490 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  Sb3 Sb 0.50000 0.00000 0.62917 1.00000
  Sb4 Sb 0.00000 0.50000 0.37083 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.86887 1.00000
  Au3 Au 0.00000 0.50000 0.13113 1.00000

获取直接链接