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Ca8YCd4

Alexandria ALEX

Alex-ID: agm098000187 · 空间群: Pm (#6)

基础信息

化学式
Ca8YCd4
Alex-ID
agm098000187
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
439.08
ų
晶胞参数 a
5.1907
Å
晶胞参数 b
11.1470
Å
晶胞参数 c
9.7847
Å
α 角
50.86
°
β 角
90.02
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca8YCd4
Ca
8.00 · 61.5%
Y
1.00 · 7.7%
Cd
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.0581
eV/atom
形成能
-0.1694
eV/atom
校正后总能量
-28.3757
eV
原始总能量
-28.3757
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
12.9213
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1593_spg1

分解产物

Ca2Cd Y

计算时间

2025-06-07 05:49:58

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: agm098000187).

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 agm098000187
data_agm098000187
_cell_length_a     5.19069
_cell_length_b     11.14699
_cell_length_c     9.78471
_cell_angle_alpha  50.85536
_cell_angle_beta   90.01680
_cell_angle_gamma  90.00192
_cell_volume       439.07971
_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
  Ca1 Ca 0.80771 0.29694 0.05491 1.00000
  Ca2 Ca 0.80783 0.62345 0.06209 1.00000
  Ca3 Ca 0.80786 0.69203 0.61119 1.00000
  Ca4 Ca 0.80809 0.09736 0.78334 1.00000
  Ca5 Ca 0.30760 0.72819 0.24992 1.00000
  Ca6 Ca 0.30792 0.31285 0.37496 1.00000
  Ca7 Ca 0.30780 0.35423 0.75304 1.00000
  Ca8 Ca 0.30795 0.87909 0.73964 1.00000
  Y1 Y 0.30756 0.02393 0.29707 1.00000
  Cd1 Cd 0.80728 0.94456 0.18234 1.00000
  Cd2 Cd 0.30749 0.51858 0.93600 1.00000
  Cd3 Cd 0.80733 0.47152 0.47769 1.00000
  Cd4 Cd 0.80759 0.05726 0.47780 1.00000
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