导航

HEAS Data Platform · 材料科学计算数据库

LiNp(H3Au)2

Alexandria ALEX

Alex-ID: agm007463780 · 空间群: C2/c (#15)

基础信息

化学式
LiNp(H3Au)2
Alex-ID
agm007463780
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
208.89
ų
晶胞参数 a
6.1657
Å
晶胞参数 b
6.1657
Å
晶胞参数 c
5.9228
Å
α 角
77.43
°
β 角
77.43
°
γ 角
99.74
°

组成

元素组成(原子分数)
组成信息
化学式
LiNp(H3Au)2
Li
2.00 · 10.0%
Np
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1497
eV/atom
形成能
-0.1264
eV/atom
校正后总能量
-84.2231
eV
原始总能量
-84.2231
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
20.3052
总磁矩
8.2843
μB

其他信息

原型 ID

ABC2D6_420_spg15

分解产物

LiH2Au LiAu3 NpH3 H6Au

计算时间

2024-02-08 08:16:23

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: agm007463780).

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 agm007463780
data_agm007463780
_cell_length_a     6.16570
_cell_length_b     6.16570
_cell_length_c     5.92278
_cell_angle_alpha  77.43303
_cell_angle_beta   77.43303
_cell_angle_gamma  99.73999
_cell_volume       208.88670
_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
  Li1 Li 0.56885 0.43115 0.75000 1.00000
  Li2 Li 0.43115 0.56885 0.25000 1.00000
  Np1 Np 0.17483 0.82517 0.75000 1.00000
  Np2 Np 0.82517 0.17483 0.25000 1.00000
  H1 H 0.54403 0.08345 0.62286 1.00000
  H2 H 0.91655 0.45597 0.87714 1.00000
  H3 H 0.45597 0.91655 0.37714 1.00000
  H4 H 0.08345 0.54403 0.12286 1.00000
  H5 H 0.82011 0.84665 0.04610 1.00000
  H6 H 0.15335 0.17989 0.45390 1.00000
  H7 H 0.17989 0.15335 0.95390 1.00000
  H8 H 0.84665 0.82011 0.54610 1.00000
  H9 H 0.43862 0.67705 0.89286 1.00000
  H10 H 0.32295 0.56138 0.60714 1.00000
  H11 H 0.56138 0.32295 0.10714 1.00000
  H12 H 0.67705 0.43862 0.39286 1.00000
  Au1 Au 0.93727 0.67536 0.33285 1.00000
  Au2 Au 0.32464 0.06273 0.16715 1.00000
  Au3 Au 0.06273 0.32464 0.66715 1.00000
  Au4 Au 0.67536 0.93727 0.83285 1.00000
获取直接链接