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Ac2Pr2Cd15

Alexandria ALEX

Alex-ID: agm003301477 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ac2Pr2Cd15
Alex-ID
agm003301477
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
493.74
ų
晶胞参数 a
7.9981
Å
晶胞参数 b
7.9981
Å
晶胞参数 c
7.9981
Å
α 角
80.79
°
β 角
80.79
°
γ 角
80.79
°

组成

元素组成（原子分数）
组成信息
化学式
Ac2Pr2Cd15
Ac
2.00 · 10.5%
Pr
2.00 · 10.5%
Cd
15.00 · 78.9%

能量与稳定性

凸包上方能量
0.1162
eV/atom
形成能
-0.1664
eV/atom
校正后总能量
-34.7992
eV
原始总能量
-34.7992
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0300
eV
费米能级态密度
12.3065
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C15_9_spg166

分解产物

PrCd3 Pr11Cd45 Ac3Cd11

计算时间

2022-01-17 22:59:54.696294

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: agm003301477).

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 agm003301477
data_agm003301477
_cell_length_a     7.99806
_cell_length_b     7.99806
_cell_length_c     7.99806
_cell_angle_alpha  80.78709
_cell_angle_beta   80.78709
_cell_angle_gamma  80.78709
_cell_volume       493.74287
_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 0.33775 0.33775 0.33775 1.00000
  Ac2 Ac 0.66225 0.66225 0.66225 1.00000
  Pr1 Pr 0.09125 0.09125 0.09125 1.00000
  Pr2 Pr 0.90875 0.90875 0.90875 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Cd3 Cd 0.00000 0.50000 0.00000 1.00000
  Cd4 Cd 0.00000 0.70212 0.29788 1.00000
  Cd5 Cd 0.70212 0.29788 0.00000 1.00000
  Cd6 Cd 0.29788 0.00000 0.70212 1.00000
  Cd7 Cd 0.29788 0.70212 0.00000 1.00000
  Cd8 Cd 0.70212 0.00000 0.29788 1.00000
  Cd9 Cd 0.00000 0.29788 0.70212 1.00000
  Cd10 Cd 0.15490 0.63771 0.63771 1.00000
  Cd11 Cd 0.63771 0.63771 0.15490 1.00000
  Cd12 Cd 0.63771 0.15490 0.63771 1.00000
  Cd13 Cd 0.84510 0.36229 0.36229 1.00000
  Cd14 Cd 0.36229 0.36229 0.84510 1.00000
  Cd15 Cd 0.36229 0.84510 0.36229 1.00000
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