导航

HEAS Data Platform · 材料科学计算数据库

Ac2Al12CdPt3

Alexandria ALEX

Alex-ID: agm004495096 · 空间群: R-3m (#166)

基础信息

化学式
Ac2Al12CdPt3
Alex-ID
agm004495096
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
443.29
ų
晶胞参数 a
8.0475
Å
晶胞参数 b
8.0475
Å
晶胞参数 c
8.0475
Å
α 角
69.75
°
β 角
69.75
°
γ 角
69.75
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2Al12CdPt3
Ac
2.00 · 11.1%
Al
12.00 · 66.7%
Cd
1.00 · 5.6%
Pt
3.00 · 16.7%

能量与稳定性

凸包上方能量
0.5216
eV/atom
形成能
-0.1261
eV/atom
校正后总能量
-74.6210
eV
原始总能量
-74.6210
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0030
eV
费米能级态密度
10.2529
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D12_99_spg166

分解产物

AcAl5Pt2 AcCd11 Al21Pt8 AcAl6Pt

计算时间

2022-06-18 07:11:59.990877

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: agm004495096).

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 agm004495096
data_agm004495096
_cell_length_a     8.04746
_cell_length_b     8.04746
_cell_length_c     8.04746
_cell_angle_alpha  69.74785
_cell_angle_beta   69.74785
_cell_angle_gamma  69.74785
_cell_volume       443.29475
_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 0.60101 0.60101 0.60101 1.00000
  Ac2 Ac 0.39899 0.39899 0.39899 1.00000
  Al1 Al 0.26653 0.26653 0.86815 1.00000
  Al2 Al 0.86642 0.86642 0.36157 1.00000
  Al3 Al 0.36157 0.86642 0.86642 1.00000
  Al4 Al 0.86815 0.26653 0.26653 1.00000
  Al5 Al 0.86642 0.36157 0.86642 1.00000
  Al6 Al 0.26653 0.86815 0.26653 1.00000
  Al7 Al 0.73347 0.73347 0.13185 1.00000
  Al8 Al 0.13358 0.13358 0.63843 1.00000
  Al9 Al 0.63843 0.13358 0.13358 1.00000
  Al10 Al 0.13185 0.73347 0.73347 1.00000
  Al11 Al 0.13358 0.63843 0.13358 1.00000
  Al12 Al 0.73347 0.13185 0.73347 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
获取直接链接