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Nd2Zn5Ru

Alexandria ALEX

Alex-ID: agm005990070 · 空间群: Cmcm (#63)

基础信息

化学式
Nd2Zn5Ru
Alex-ID
agm005990070
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
317.31
ų
晶胞参数 a
4.2106
Å
晶胞参数 b
8.5416
Å
晶胞参数 c
9.1037
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.27
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2Zn5Ru
Nd
4.00 · 25.0%
Zn
10.00 · 62.5%
Ru
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0624
eV/atom
形成能
-0.2366
eV/atom
校正后总能量
-54.2088
eV
原始总能量
-54.2088
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0290
eV
费米能级态密度
13.0477
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_1261_spg63

分解产物

NdZn3 NdZn2 Ru

计算时间

2023-09-06 07:59:08

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: agm005990070).

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 agm005990070
data_agm005990070
_cell_length_a     4.21059
_cell_length_b     8.54155
_cell_length_c     9.10368
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.26913
_cell_volume       317.31266
_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 0.81627 0.63255 0.75000 1.00000
  Nd2 Nd 0.18373 0.36745 0.25000 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.19449 0.38898 0.89064 1.00000
  Zn2 Zn 0.80551 0.61102 0.10936 1.00000
  Zn3 Zn 0.19449 0.38898 0.60936 1.00000
  Zn4 Zn 0.80551 0.61102 0.39064 1.00000
  Zn5 Zn 0.35465 0.70931 0.98123 1.00000
  Zn6 Zn 0.64535 0.29069 0.01877 1.00000
  Zn7 Zn 0.35465 0.70931 0.51877 1.00000
  Zn8 Zn 0.64535 0.29069 0.48123 1.00000
  Zn9 Zn 0.60196 0.20392 0.75000 1.00000
  Zn10 Zn 0.39804 0.79608 0.25000 1.00000
  Ru1 Ru 0.44745 0.89490 0.75000 1.00000
  Ru2 Ru 0.55255 0.10510 0.25000 1.00000
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