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Nd(ZnH)5

Alexandria ALEX

Alex-ID: agm073027829 · 空间群: Cmm2 (#35)

基础信息

化学式
Nd(ZnH)5
Alex-ID
agm073027829
元素数
3
位点数
11
空间群
Cmm2 (#35)
晶系
orthorhombic
体积
140.51
ų
晶胞参数 a
4.8972
Å
晶胞参数 b
4.8972
Å
晶胞参数 c
6.7714
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.09
°

组成

元素组成(原子分数)
组成信息
化学式
Nd(ZnH)5
Nd
1.00 · 9.1%
Zn
5.00 · 45.5%
H
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.2461
eV/atom
形成能
-0.0039
eV/atom
校正后总能量
-27.4051
eV
原始总能量
-27.4051
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0482
eV
费米能级态密度
1.2393
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C5_316_spg35

分解产物

NdZn12 ZnH2 NdH3

计算时间

2024-10-28 23:43:51

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: agm073027829).

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 agm073027829
data_agm073027829
_cell_length_a     4.89716
_cell_length_b     4.89716
_cell_length_c     6.77144
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.09012
_cell_volume       140.50912
_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 0.00000 0.00000 0.88181 1.00000
  Zn1 Zn 0.64587 0.35413 0.20126 1.00000
  Zn2 Zn 0.35413 0.64587 0.20126 1.00000
  Zn3 Zn 0.00000 0.50000 0.52535 1.00000
  Zn4 Zn 0.50000 0.00000 0.52535 1.00000
  Zn5 Zn 0.50000 0.50000 0.54994 1.00000
  H1 H 0.00000 0.50000 0.06554 1.00000
  H2 H 0.50000 0.00000 0.06554 1.00000
  H3 H 0.00000 0.50000 0.77511 1.00000
  H4 H 0.50000 0.00000 0.77511 1.00000
  H5 H 0.50000 0.50000 0.80870 1.00000
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