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NdCu(H4Ru)2

Alexandria ALEX

Alex-ID: agm007728652 · 空间群: Pm (#6)

基础信息

化学式
NdCu(H4Ru)2
Alex-ID
agm007728652
元素数
4
位点数
12
空间群
Pm (#6)
晶系
monoclinic
体积
109.53
ų
晶胞参数 a
4.4428
Å
晶胞参数 b
4.6859
Å
晶胞参数 c
5.2614
Å
α 角
90.37
°
β 角
90.00
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
NdCu(H4Ru)2
Nd
1.00 · 8.3%
Cu
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1309
eV/atom
形成能
-0.1911
eV/atom
校正后总能量
-55.6952
eV
原始总能量
-55.6952
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0042
eV
费米能级态密度
1.6946
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_2116_spg38

分解产物

NdH5Ru CuH4 Ru Cu

计算时间

2024-03-16 03:05:28.783640

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: agm007728652).

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 agm007728652
data_agm007728652
_cell_length_a     4.44281
_cell_length_b     4.68588
_cell_length_c     5.26137
_cell_angle_alpha  90.36523
_cell_angle_beta   89.99683
_cell_angle_gamma  89.99492
_cell_volume       109.53131
_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 0.36793 0.61611 0.55197 1.00000
  Cu1 Cu 0.86887 0.13383 0.24423 1.00000
  H1 H 0.86793 0.75794 0.32432 1.00000
  H2 H 0.13095 0.13665 0.51936 1.00000
  H3 H 0.13529 0.40151 0.13199 1.00000
  H4 H 0.86777 0.45695 0.70820 1.00000
  H5 H 0.14551 0.88024 0.92938 1.00000
  H6 H 0.59034 0.88013 0.92922 1.00000
  H7 H 0.60523 0.13657 0.51913 1.00000
  H8 H 0.60128 0.40114 0.13242 1.00000
  Ru1 Ru 0.86798 0.62799 0.02679 1.00000
  Ru2 Ru 0.86788 0.08907 0.74255 1.00000
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