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Np2HgH7

Alexandria ALEX

Alex-ID: agm006209286 · 空间群: Cm (#8)

基础信息

化学式
Np2HgH7
Alex-ID
agm006209286
元素数
3
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
104.20
ų
晶胞参数 a
4.3818
Å
晶胞参数 b
4.4292
Å
晶胞参数 c
7.4110
Å
α 角
107.39
°
β 角
57.16
°
γ 角
120.37
°

组成

元素组成(原子分数)
组成信息
化学式
Np2HgH7
H
7.00 · 70.0%
Np
2.00 · 20.0%
Hg
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.2218
eV/atom
形成能
-0.0693
eV/atom
校正后总能量
-49.6133
eV
原始总能量
-49.6133
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0085
eV
费米能级态密度
9.9880
总磁矩
7.1114
μB

其他信息

原型 ID

AB2C7_581_spg2

分解产物

HgH4 Hg NpH3

计算时间

2024-02-06 16:17:51

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: agm006209286).

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 agm006209286
data_agm006209286
_cell_length_a     4.38177
_cell_length_b     4.42918
_cell_length_c     7.41098
_cell_angle_alpha  107.39399
_cell_angle_beta   57.16120
_cell_angle_gamma  120.37346
_cell_volume       104.19857
_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
  H1 H 0.99456 0.72020 0.16797 1.00000
  H2 H 0.84961 0.99025 0.92643 1.00000
  H3 H 0.39345 0.52634 0.91779 1.00000
  H4 H 0.99445 0.18345 0.16786 1.00000
  H5 H 0.43719 0.86129 0.54340 1.00000
  H6 H 0.45158 0.18439 0.17595 1.00000
  H7 H 0.84970 0.52734 0.92659 1.00000
  Np1 Np 0.40306 0.01242 0.88031 1.00000
  Np2 Np 0.44152 0.69840 0.21405 1.00000
  Hg1 Hg 0.41728 0.35331 0.54782 1.00000
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