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Nd2Cu3Hg

Alexandria ALEX

Alex-ID: agm003433641 · 空间群: Fmmm (#69)

基础信息

化学式
Nd2Cu3Hg
Alex-ID
agm003433641
元素数
3
位点数
12
空间群
Fmmm (#69)
晶系
orthorhombic
体积
260.31
ų
晶胞参数 a
5.8637
Å
晶胞参数 b
5.8637
Å
晶胞参数 c
8.5674
Å
α 角
106.06
°
β 角
106.06
°
γ 角
101.04
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2Cu3Hg
Nd
4.00 · 33.3%
Cu
6.00 · 50.0%
Hg
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0463
eV/atom
形成能
-0.1927
eV/atom
校正后总能量
-47.0839
eV
原始总能量
-47.0839
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0062
eV
费米能级态密度
7.8547
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_769_spg69

分解产物

NdCu5 NdCu2 NdHg

计算时间

2022-02-12 23:47:40.765680

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: agm003433641).

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 agm003433641
data_agm003433641
_cell_length_a     5.86370
_cell_length_b     5.86370
_cell_length_c     8.56744
_cell_angle_alpha  106.06061
_cell_angle_beta   106.06061
_cell_angle_gamma  101.04396
_cell_volume       260.31147
_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 0.25000 0.75000 0.50000 1.00000
  Nd2 Nd 0.75800 0.75800 1.00000 1.00000
  Nd3 Nd 0.75000 0.25000 0.50000 1.00000
  Nd4 Nd 0.24200 0.24200 0.00000 1.00000
  Cu1 Cu 0.32122 0.84000 0.16122 1.00000
  Cu2 Cu 0.16000 0.67878 0.83878 1.00000
  Cu3 Cu 0.67878 0.16000 0.83878 1.00000
  Cu4 Cu 0.84000 0.32122 0.16122 1.00000
  Cu5 Cu 0.16026 0.16026 0.32053 1.00000
  Cu6 Cu 0.83974 0.83974 0.67947 1.00000
  Hg1 Hg 0.66590 0.66590 0.33180 1.00000
  Hg2 Hg 0.33410 0.33410 0.66820 1.00000
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