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NpCu2H8Pd

Alexandria ALEX

Alex-ID: agm007407619 · 空间群: P-1 (#2)

基础信息

化学式
NpCu2H8Pd
Alex-ID
agm007407619
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
101.08
ų
晶胞参数 a
4.4251
Å
晶胞参数 b
4.5484
Å
晶胞参数 c
6.3211
Å
α 角
114.85
°
β 角
100.51
°
γ 角
109.23
°

组成

元素组成(原子分数)
组成信息
化学式
NpCu2H8Pd
Np
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1690
eV/atom
形成能
0.0089
eV/atom
校正后总能量
-52.2640
eV
原始总能量
-52.2640
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0032
eV
费米能级态密度
8.3170
总磁矩
4.2899
μB

其他信息

原型 ID

ABC2D8_35_spg2

分解产物

CuH4 H4Pd NpH3 Cu

计算时间

2024-08-08 00:04:37.436135

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: agm007407619).

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 agm007407619
data_agm007407619
_cell_length_a     4.42509
_cell_length_b     4.54839
_cell_length_c     6.32109
_cell_angle_alpha  114.85022
_cell_angle_beta   100.50873
_cell_angle_gamma  109.22773
_cell_volume       101.07676
_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
  Np1 Np 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.67518 0.43862 0.14497 1.00000
  Cu2 Cu 0.32482 0.56138 0.85503 1.00000
  H1 H 0.91437 0.71958 0.43313 1.00000
  H2 H 0.68369 0.83251 0.13778 1.00000
  H3 H 0.08563 0.28042 0.56687 1.00000
  H4 H 0.34237 0.34887 0.28980 1.00000
  H5 H 0.65763 0.65113 0.71020 1.00000
  H6 H 0.18662 0.76343 0.07793 1.00000
  H7 H 0.81338 0.23657 0.92207 1.00000
  H8 H 0.31631 0.16749 0.86222 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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