Nd3Zn3Cd8

Alexandria ALEX

Alex-ID: agm005688961 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Nd3Zn3Cd8

Alex-ID

agm005688961

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

325.47

Å³

晶胞参数 a

4.9614

晶胞参数 b

8.7379

晶胞参数 c

8.7379

α 角

65.93

β 角

73.51

γ 角

73.51

组成

元素组成（原子分数）

组成信息

化学式

Nd3Zn3Cd8

3.00 · 21.4%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.0623

eV/atom

形成能

-0.2378

eV/atom

校正后总能量

-28.8690

原始总能量

-28.8690

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.2369

总磁矩

0.0000

μB

其他信息

原型 ID

A3B3C8_19_spg12

分解产物

NdZn2Cd Nd3Zn22 Nd11Cd45

计算时间

2023-06-29 11:41:31.490084

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: agm005688961).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005688961
data_agm005688961
_cell_length_a     4.96136
_cell_length_b     8.73785
_cell_length_c     8.73785
_cell_angle_alpha  65.93336
_cell_angle_beta   73.50686
_cell_angle_gamma  73.50686
_cell_volume       325.46823
_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
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.78549 0.21451 0.21451 1.00000
  Nd3 Nd 0.21451 0.78549 0.78549 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 1.00000 0.85825 0.14175 1.00000
  Zn3 Zn 0.00000 0.14175 0.85825 1.00000
  Cd1 Cd 0.63876 0.06585 0.65662 1.00000
  Cd2 Cd 0.36124 0.93415 0.34338 1.00000
  Cd3 Cd 0.63876 0.65662 0.06585 1.00000
  Cd4 Cd 0.36124 0.34338 0.93415 1.00000
  Cd5 Cd 0.85796 0.78854 0.49554 1.00000
  Cd6 Cd 0.14204 0.21146 0.50446 1.00000
  Cd7 Cd 0.85796 0.49554 0.78854 1.00000
  Cd8 Cd 0.14204 0.50446 0.21146 1.00000

获取直接链接