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NpHgO5

Alexandria ALEX

Alex-ID: agm005728443 · 空间群: C2/m (#12)

基础信息

化学式
NpHgO5
Alex-ID
agm005728443
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
137.05
ų
晶胞参数 a
4.1851
Å
晶胞参数 b
5.9753
Å
晶胞参数 c
6.4617
Å
α 角
71.36
°
β 角
64.17
°
γ 角
76.75
°

组成

元素组成(原子分数)
组成信息
化学式
NpHgO5
Np
1.00 · 14.3%
Hg
1.00 · 14.3%
O
5.00 · 71.4%

能量与稳定性

凸包上方能量
0.1068
eV/atom
形成能
-2.0160
eV/atom
校正后总能量
-52.2047
eV
原始总能量
-48.6932
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0558
eV
费米能级态密度
4.9211
总磁矩
0.9107
μB

其他信息

原型 ID

ABC5_1165_spg12

分解产物

HgO5 NpO3 HgO

计算时间

2023-07-14 19:46:36.251436

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: agm005728443).

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 agm005728443
data_agm005728443
_cell_length_a     4.18512
_cell_length_b     5.97531
_cell_length_c     6.46173
_cell_angle_alpha  71.35582
_cell_angle_beta   64.17141
_cell_angle_gamma  76.74796
_cell_volume       137.04683
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  O1 O 0.80118 0.19883 0.19883 1.00000
  O2 O 0.09508 0.29658 0.70342 1.00000
  O3 O 0.50000 0.00000 0.00000 1.00000
  O4 O 0.90492 0.70342 0.29658 1.00000
  O5 O 0.19882 0.80117 0.80117 1.00000
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