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NpSi(H3Ir)2

Alexandria ALEX

Alex-ID: agm008003832 · 空间群: C2/c (#15)

基础信息

化学式
NpSi(H3Ir)2
Alex-ID
agm008003832
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
184.14
ų
晶胞参数 a
6.8891
Å
晶胞参数 b
6.8891
Å
晶胞参数 c
4.3201
Å
α 角
86.88
°
β 角
86.88
°
γ 角
115.47
°

组成

元素组成(原子分数)
组成信息
化学式
NpSi(H3Ir)2
Np
2.00 · 10.0%
Si
2.00 · 10.0%
H
12.00 · 60.0%
Ir
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1784
eV/atom
形成能
-0.1953
eV/atom
校正后总能量
-114.9548
eV
原始总能量
-114.9548
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0137
eV
费米能级态密度
21.8245
总磁矩
7.9261
μB

其他信息

原型 ID

ABC2D6_690_spg15

分解产物

NpH6Ir Np6Si19Ir30 SiH20 Si5Ir4

计算时间

2024-03-05 19:27:44.015068

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: agm008003832).

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 agm008003832
data_agm008003832
_cell_length_a     6.88907
_cell_length_b     6.88907
_cell_length_c     4.32007
_cell_angle_alpha  86.87894
_cell_angle_beta   86.87894
_cell_angle_gamma  115.46713
_cell_volume       184.13997
_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 0.17085 0.82915 0.75000 1.00000
  Np2 Np 0.82915 0.17085 0.25000 1.00000
  Si1 Si 0.61365 0.38635 0.75000 1.00000
  Si2 Si 0.38635 0.61365 0.25000 1.00000
  H1 H 0.67585 0.03933 0.80043 1.00000
  H2 H 0.96067 0.32415 0.69957 1.00000
  H3 H 0.32415 0.96067 0.19957 1.00000
  H4 H 0.03933 0.67585 0.30043 1.00000
  H5 H 0.84839 0.84728 0.99529 1.00000
  H6 H 0.15272 0.15161 0.50471 1.00000
  H7 H 0.15161 0.15272 0.00471 1.00000
  H8 H 0.84728 0.84839 0.49529 1.00000
  H9 H 0.49820 0.86049 0.49312 1.00000
  H10 H 0.13951 0.50180 0.00688 1.00000
  H11 H 0.50180 0.13951 0.50688 1.00000
  H12 H 0.86049 0.49820 0.99312 1.00000
  Ir1 Ir 0.77640 0.61415 0.26853 1.00000
  Ir2 Ir 0.38585 0.22360 0.23147 1.00000
  Ir3 Ir 0.22360 0.38585 0.73147 1.00000
  Ir4 Ir 0.61415 0.77640 0.76853 1.00000
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