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Nd2ZnPd5

Alexandria ALEX

Alex-ID: agm003479072 · 空间群: I4mm (#107)

基础信息

化学式
Nd2ZnPd5
Alex-ID
agm003479072
元素数
3
位点数
8
空间群
I4mm (#107)
晶系
tetragonal
体积
157.07
ų
晶胞参数 a
5.9789
Å
晶胞参数 b
5.9789
Å
晶胞参数 c
5.9789
Å
α 角
95.09
°
β 角
117.11
°
γ 角
117.11
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2ZnPd5
Nd
2.00 · 25.0%
Zn
1.00 · 12.5%
Pd
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.1017
eV/atom
形成能
-0.6831
eV/atom
校正后总能量
-42.2517
eV
原始总能量
-42.2517
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1711
eV
费米能级态密度
3.5330
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_414_spg107

分解产物

Nd6Zn4Pd13 Nd4ZnPd12

计算时间

2022-02-23 07:17:16.494299

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: agm003479072).

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 agm003479072
data_agm003479072
_cell_length_a     5.97894
_cell_length_b     5.97894
_cell_length_c     5.97894
_cell_angle_alpha  95.08816
_cell_angle_beta   117.10714
_cell_angle_gamma  117.10714
_cell_volume       157.07031
_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 0.25449 0.75449 1.00000
  Nd2 Nd 0.50000 0.75449 0.25449 1.00000
  Zn1 Zn 1.00000 0.92271 0.92271 1.00000
  Pd1 Pd 0.44822 0.73399 0.73399 1.00000
  Pd2 Pd 0.00000 0.73399 0.28577 1.00000
  Pd3 Pd 0.00000 0.28577 0.73399 1.00000
  Pd4 Pd 0.55178 0.28577 0.28577 1.00000
  Pd5 Pd 0.00000 0.25086 0.25086 1.00000
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