导航

HEAS Data Platform · 材料科学计算数据库

Nd3Zn4

Alexandria ALEX

Alex-ID: agm009952007 · 空间群: Cmmm (#65)

基础信息

化学式
Nd3Zn4
Alex-ID
agm009952007
元素数
2
位点数
7
空间群
Cmmm (#65)
晶系
orthorhombic
体积
168.48
ų
晶胞参数 a
11.5849
Å
晶胞参数 b
11.5849
Å
晶胞参数 c
3.6263
Å
α 角
90.00
°
β 角
90.00
°
γ 角
159.75
°

组成

元素组成(原子分数)
组成信息
化学式
Nd3Zn4
Nd
3.00 · 42.9%
Zn
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0700
eV/atom
形成能
-0.2522
eV/atom
校正后总能量
-21.1957
eV
原始总能量
-21.1957
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
7.5218
总磁矩
-0.0005
μB

其他信息

原型 ID

A3B4_1884_spg12

分解产物

NdZn NdZn2

计算时间

2024-05-10 21:59:24.762904

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: agm009952007).

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 agm009952007
data_agm009952007
_cell_length_a     11.58489
_cell_length_b     11.58489
_cell_length_c     3.62633
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.74684
_cell_volume       168.47633
_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 0.15438 0.84562 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.84562 0.15438 0.00000 1.00000
  Zn1 Zn 0.42106 0.57894 0.50000 1.00000
  Zn2 Zn 0.57894 0.42106 0.50000 1.00000
  Zn3 Zn 0.28060 0.71940 0.50000 1.00000
  Zn4 Zn 0.71940 0.28060 0.50000 1.00000
获取直接链接