导航

HEAS Data Platform · 材料科学计算数据库

Ac3Cd6Ag5

Alexandria ALEX

Alex-ID: agm005704568 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Ac3Cd6Ag5
Alex-ID
agm005704568
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
354.72
ų
晶胞参数 a
4.8809
Å
晶胞参数 b
9.1386
Å
晶胞参数 c
9.1386
Å
α 角
66.70
°
β 角
74.51
°
γ 角
74.51
°

组成

元素组成（原子分数）
组成信息
化学式
Ac3Cd6Ag5
Ac
3.00 · 21.4%
Cd
6.00 · 42.9%
Ag
5.00 · 35.7%

能量与稳定性

凸包上方能量
0.0156
eV/atom
形成能
-0.2627
eV/atom
校正后总能量
-35.8006
eV
原始总能量
-35.8006
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0094
eV
费米能级态密度
7.4417
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C6_14_spg71

分解产物

Ac(CdAg2)2 AcCd2Ag

计算时间

2023-06-30 05:49:08.281313

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: agm005704568).

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 agm005704568
data_agm005704568
_cell_length_a     4.88087
_cell_length_b     9.13863
_cell_length_c     9.13863
_cell_angle_alpha  66.69608
_cell_angle_beta   74.51144
_cell_angle_gamma  74.51144
_cell_volume       354.72443
_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 0.71411 0.28589 0.28589 1.00000
  Ac3 Ac 0.28589 0.71411 0.71411 1.00000
  Cd1 Cd 0.50000 0.67578 0.32422 1.00000
  Cd2 Cd 0.50000 0.32422 0.67578 1.00000
  Cd3 Cd 0.86204 0.42758 0.84835 1.00000
  Cd4 Cd 0.13796 0.57242 0.15165 1.00000
  Cd5 Cd 0.86204 0.84835 0.42758 1.00000
  Cd6 Cd 0.13796 0.15165 0.57242 1.00000
  Ag1 Ag 0.65564 0.70393 0.98480 1.00000
  Ag2 Ag 0.34436 0.29607 0.01520 1.00000
  Ag3 Ag 0.65564 0.98480 0.70393 1.00000
  Ag4 Ag 0.34437 0.01520 0.29607 1.00000
  Ag5 Ag 0.00000 0.50000 0.50000 1.00000
获取直接链接