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Nd(H3Au)2

Alexandria ALEX

Alex-ID: agm097866097 · 空间群: P1 (#1)

基础信息

化学式
Nd(H3Au)2
Alex-ID
agm097866097
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
116.41
ų
晶胞参数 a
3.7335
Å
晶胞参数 b
4.5782
Å
晶胞参数 c
6.8563
Å
α 角
93.81
°
β 角
84.64
°
γ 角
89.54
°

组成

元素组成(原子分数)
组成信息
化学式
Nd(H3Au)2
Nd
1.00 · 11.1%
H
6.00 · 66.7%
Au
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1751
eV/atom
形成能
-0.1434
eV/atom
校正后总能量
-32.0558
eV
原始总能量
-32.0558
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
0.3324
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_3395_spg123

分解产物

H6Au NdH3 Nd14Au51

计算时间

2025-04-29 17:41:19

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: agm097866097).

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 agm097866097
data_agm097866097
_cell_length_a     3.73345
_cell_length_b     4.57825
_cell_length_c     6.85635
_cell_angle_alpha  93.81389
_cell_angle_beta   84.63965
_cell_angle_gamma  89.54218
_cell_volume       116.41040
_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 0.34688 0.46176 0.83909 1.00000
  H1 H 0.37859 0.95969 0.96368 1.00000
  H2 H 0.91035 0.53129 0.49788 1.00000
  H3 H 0.86714 0.18967 0.72977 1.00000
  H4 H 0.82097 0.50777 0.00582 1.00000
  H5 H 0.38710 0.85899 0.59490 1.00000
  H6 H 0.81200 0.10847 0.36580 1.00000
  Au1 Au 0.08692 0.01419 0.16371 1.00000
  Au2 Au 0.89004 0.86818 0.58936 1.00000
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