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Np2H6IrAu2

Alexandria ALEX

Alex-ID: agm006519086 · 空间群: C2/m (#12)

基础信息

化学式
Np2H6IrAu2
Alex-ID
agm006519086
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
134.84
ų
晶胞参数 a
4.6639
Å
晶胞参数 b
4.6662
Å
晶胞参数 c
7.5643
Å
α 角
73.06
°
β 角
106.99
°
γ 角
119.51
°

组成

元素组成(原子分数)
组成信息
化学式
Np2H6IrAu2
Np
2.00 · 18.2%
H
6.00 · 54.5%
Ir
1.00 · 9.1%
Au
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0407
eV/atom
形成能
-0.2472
eV/atom
校正后总能量
-63.4548
eV
原始总能量
-63.4548
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0078
eV
费米能级态密度
24.8157
总磁矩
8.7350
μB

其他信息

原型 ID

AB2C2D6_332_spg12

分解产物

NpH6Ir NpAu2

计算时间

2024-03-04 00:08:32.174363

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: agm006519086).

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 agm006519086
data_agm006519086
_cell_length_a     4.66390
_cell_length_b     4.66621
_cell_length_c     7.56430
_cell_angle_alpha  73.06281
_cell_angle_beta   106.98756
_cell_angle_gamma  119.51278
_cell_volume       134.84320
_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 0.41585 0.58403 0.24116 1.00000
  Np2 Np 0.58415 0.41597 0.75884 1.00000
  H1 H 0.60454 0.87330 0.87438 1.00000
  H2 H 0.87236 0.60426 0.12467 1.00000
  H3 H 0.88043 0.11904 0.14693 1.00000
  H4 H 0.11957 0.88096 0.85307 1.00000
  H5 H 0.12764 0.39574 0.87533 1.00000
  H6 H 0.39546 0.12670 0.12562 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.17392 0.82594 0.51942 1.00000
  Au2 Au 0.82608 0.17406 0.48058 1.00000
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