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Np8HgRu6

Alexandria ALEX

Alex-ID: agm072192173 · 空间群: R-3 (#148)

基础信息

化学式
Np8HgRu6
Alex-ID
agm072192173
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
279.62
ų
晶胞参数 a
6.8048
Å
晶胞参数 b
6.8055
Å
晶胞参数 c
6.8054
Å
α 角
72.69
°
β 角
72.70
°
γ 角
72.70
°

组成

元素组成(原子分数)
组成信息
化学式
Np8HgRu6
Np
8.00 · 53.3%
Hg
1.00 · 6.7%
Ru
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.2633
eV/atom
形成能
0.1813
eV/atom
校正后总能量
-156.8219
eV
原始总能量
-156.8219
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
30.0072
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_96_spg148

分解产物

Np2Ru Hg NpRu3

计算时间

2024-10-07 10:57:24.966688

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: agm072192173).

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 agm072192173
data_agm072192173
_cell_length_a     6.80478
_cell_length_b     6.80548
_cell_length_c     6.80544
_cell_angle_alpha  72.68900
_cell_angle_beta   72.70187
_cell_angle_gamma  72.69530
_cell_volume       279.62256
_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 0.76077 0.81616 0.51486 1.00000
  Np2 Np 0.22893 0.28453 0.98299 1.00000
  Np3 Np 0.32942 0.58999 0.69553 1.00000
  Np4 Np 0.94164 0.38491 0.28852 1.00000
  Np5 Np 0.53441 0.99705 0.08358 1.00000
  Np6 Np 0.66022 0.51069 0.80222 1.00000
  Np7 Np 0.04824 0.71571 0.20940 1.00000
  Np8 Np 0.45527 0.10369 0.41436 1.00000
  Hg1 Hg 0.49504 0.55031 0.24886 1.00000
  Ru1 Ru 0.72073 0.17430 0.65104 1.00000
  Ru2 Ru 0.89696 0.77628 0.87305 1.00000
  Ru3 Ru 0.11883 0.95238 0.47501 1.00000
  Ru4 Ru 0.26890 0.92636 0.84691 1.00000
  Ru5 Ru 0.09269 0.32434 0.62491 1.00000
  Ru6 Ru 0.87081 0.14824 0.02301 1.00000
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