导航

HEAS Data Platform · 材料科学计算数据库

Ca4Nd2Zn

Alexandria ALEX

Alex-ID: agm017375032 · 空间群: I4/mmm (#139)

基础信息

化学式
Ca4Nd2Zn
Alex-ID
agm017375032
元素数
3
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
251.99
ų
晶胞参数 a
17.7113
Å
晶胞参数 b
17.7113
Å
晶胞参数 c
17.7113
Å
α 角
167.70
°
β 角
167.70
°
γ 角
17.42
°

组成

元素组成(原子分数)
组成信息
化学式
Ca4Nd2Zn
Ca
4.00 · 57.1%
Nd
2.00 · 28.6%
Zn
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0265
eV/atom
形成能
-0.0606
eV/atom
校正后总能量
-19.2551
eV
原始总能量
-19.2551
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0308
eV
费米能级态密度
9.3851
总磁矩
0.0004
μB

其他信息

原型 ID

AB2C4_2510_spg71

分解产物

Nd2Zn Ca

计算时间

2025-04-30 19:56:41

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: agm017375032).

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 agm017375032
data_agm017375032
_cell_length_a     17.71128
_cell_length_b     17.71128
_cell_length_c     17.71128
_cell_angle_alpha  167.70307
_cell_angle_beta   167.70307
_cell_angle_gamma  17.42419
_cell_volume       251.99374
_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 0.70966 0.70966 0.00000 1.00000
  Ca2 Ca 0.29034 0.29034 0.00000 1.00000
  Ca3 Ca 0.87163 0.87163 0.00000 1.00000
  Ca4 Ca 0.12837 0.12837 0.00000 1.00000
  Nd1 Nd 0.54865 0.54865 0.00000 1.00000
  Nd2 Nd 0.45135 0.45135 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
获取直接链接