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NdCuH7

Alexandria ALEX

Alex-ID: agm085774591 · 空间群: P1 (#1)

基础信息

化学式
NdCuH7
Alex-ID
agm085774591
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
79.94
ų
晶胞参数 a
4.7703
Å
晶胞参数 b
4.8219
Å
晶胞参数 c
4.7579
Å
α 角
73.49
°
β 角
110.49
°
γ 角
128.47
°

组成

元素组成(原子分数)
组成信息
化学式
NdCuH7
Nd
1.00 · 11.1%
Cu
1.00 · 11.1%
H
7.00 · 77.8%

能量与稳定性

凸包上方能量
0.1632
eV/atom
形成能
-0.1409
eV/atom
校正后总能量
-32.8787
eV
原始总能量
-32.8787
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
1.1370
总磁矩
0.0000
μB

其他信息

原型 ID

ABC7_275_spg1

分解产物

CuH4 NdH3

计算时间

2025-02-23 03:06:50

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: agm085774591).

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 agm085774591
data_agm085774591
_cell_length_a     4.77031
_cell_length_b     4.82187
_cell_length_c     4.75788
_cell_angle_alpha  73.49031
_cell_angle_beta   110.48530
_cell_angle_gamma  128.46910
_cell_volume       79.93638
_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 0.79975 0.19909 0.54175 1.00000
  Cu1 Cu 0.24858 0.85823 0.93943 1.00000
  H1 H 0.35789 0.37522 0.40528 1.00000
  H2 H 0.32517 0.60856 0.85631 1.00000
  H3 H 0.20719 0.72212 0.30311 1.00000
  H4 H 0.22802 0.19355 0.33328 1.00000
  H5 H 0.25287 0.20067 0.91951 1.00000
  H6 H 0.69723 0.12923 0.03292 1.00000
  H7 H 0.88330 0.71333 0.66841 1.00000
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