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Zr11Cd9Ni4

Alexandria ALEX

Alex-ID: agm030922017 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Zr11Cd9Ni4
Alex-ID
agm030922017
元素数
3
位点数
24
空间群
Cmmm (#65)
晶系
orthorhombic
体积
481.33
ų
晶胞参数 a
12.4844
Å
晶胞参数 b
12.4844
Å
晶胞参数 c
3.3275
Å
α 角
90.00
°
β 角
90.00
°
γ 角
111.86
°

组成

元素组成（原子分数）
组成信息
化学式
Zr11Cd9Ni4
Zr
11.00 · 45.8%
Cd
9.00 · 37.5%
Ni
4.00 · 16.7%

能量与稳定性

凸包上方能量
0.0193
eV/atom
形成能
-0.2162
eV/atom
校正后总能量
-130.6665
eV
原始总能量
-130.6665
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0054
eV
费米能级态密度
22.9913
总磁矩
0.9111
μB

其他信息

原型 ID

A4B9C11_7_spg65

分解产物

ZrCd2 Zr2CdNi2 Zr2Cd

计算时间

2025-01-15 04:59:54

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: agm030922017).

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 agm030922017
data_agm030922017
_cell_length_a     12.48443
_cell_length_b     12.48443
_cell_length_c     3.32752
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.86246
_cell_volume       481.33048
_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
  Zr1 Zr 0.42253 0.08131 0.00000 1.00000
  Zr2 Zr 0.57747 0.91869 0.00000 1.00000
  Zr3 Zr 0.08131 0.42253 0.00000 1.00000
  Zr4 Zr 0.91869 0.57747 0.00000 1.00000
  Zr5 Zr 0.87098 0.12902 0.00000 1.00000
  Zr6 Zr 0.12902 0.87098 0.00000 1.00000
  Zr7 Zr 0.65352 0.34648 0.00000 1.00000
  Zr8 Zr 0.34648 0.65352 0.00000 1.00000
  Zr9 Zr 0.50000 0.50000 0.00000 1.00000
  Zr10 Zr 0.18769 0.18769 0.00000 1.00000
  Zr11 Zr 0.81231 0.81231 0.00000 1.00000
  Cd1 Cd 0.65394 0.13781 0.50000 1.00000
  Cd2 Cd 0.34606 0.86219 0.50000 1.00000
  Cd3 Cd 0.13781 0.65394 0.50000 1.00000
  Cd4 Cd 0.86219 0.34606 0.50000 1.00000
  Cd5 Cd 0.42246 0.28041 0.50000 1.00000
  Cd6 Cd 0.57754 0.71959 0.50000 1.00000
  Cd7 Cd 0.28041 0.42246 0.50000 1.00000
  Cd8 Cd 0.71959 0.57754 0.50000 1.00000
  Cd9 Cd 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.24939 0.04713 0.50000 1.00000
  Ni2 Ni 0.75061 0.95287 0.50000 1.00000
  Ni3 Ni 0.04713 0.24939 0.50000 1.00000
  Ni4 Ni 0.95287 0.75061 0.50000 1.00000
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