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NpIn(H2Ir)3

Alexandria ALEX

Alex-ID: agm006776751 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式
NpIn(H2Ir)3
Alex-ID
agm006776751
元素数
4
位点数
11
空间群
R3 (#146)
晶系
trigonal
体积
132.87
ų
晶胞参数 a
5.1121
Å
晶胞参数 b
5.1121
Å
晶胞参数 c
5.1121
Å
α 角
93.39
°
β 角
93.39
°
γ 角
93.39
°

组成

元素组成（原子分数）
组成信息
化学式
NpIn(H2Ir)3
Np
1.00 · 9.1%
In
1.00 · 9.1%
H
6.00 · 54.5%
Ir
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.2048
eV/atom
形成能
-0.0431
eV/atom
校正后总能量
-62.2063
eV
原始总能量
-62.2063
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0426
eV
费米能级态密度
8.7569
总磁矩
2.4299
μB

其他信息

原型 ID

ABC3D6_2_spg146

分解产物

NpIr3 InH3Ir NpH6Ir

计算时间

2024-05-29 07:38:42.063077

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: agm006776751).

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 agm006776751
data_agm006776751
_cell_length_a     5.11212
_cell_length_b     5.11212
_cell_length_c     5.11212
_cell_angle_alpha  93.39335
_cell_angle_beta   93.39335
_cell_angle_gamma  93.39335
_cell_volume       132.86711
_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 0.51199 0.51199 0.51199 1.00000
  In1 In 0.95207 0.95207 0.95207 1.00000
  H1 H 0.96554 0.65314 0.49475 1.00000
  H2 H 0.65314 0.49475 0.96554 1.00000
  H3 H 0.43730 0.03615 0.19354 1.00000
  H4 H 0.03615 0.19354 0.43730 1.00000
  H5 H 0.19354 0.43730 0.03615 1.00000
  H6 H 0.49475 0.96554 0.65314 1.00000
  Ir1 Ir 0.04744 0.42789 0.70966 1.00000
  Ir2 Ir 0.70966 0.04744 0.42789 1.00000
  Ir3 Ir 0.42789 0.70966 0.04744 1.00000
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