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NpZn(H3Os)2

Alexandria ALEX

Alex-ID: agm007458290 · 空间群: C2/c (#15)

基础信息

化学式
NpZn(H3Os)2
Alex-ID
agm007458290
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
186.90
ų
晶胞参数 a
6.0713
Å
晶胞参数 b
6.0713
Å
晶胞参数 c
5.4249
Å
α 角
78.47
°
β 角
78.47
°
γ 角
100.32
°

组成

元素组成(原子分数)
组成信息
化学式
NpZn(H3Os)2
Np
2.00 · 10.0%
Zn
2.00 · 10.0%
H
12.00 · 60.0%
Os
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1640
eV/atom
形成能
-0.0241
eV/atom
校正后总能量
-112.7165
eV
原始总能量
-112.7165
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0169
eV
费米能级态密度
16.7787
总磁矩
5.9886
μB

其他信息

原型 ID

ABC2D6_120_spg15

分解产物

Zn5HOs ZnH8Os Os NpH3

计算时间

2024-03-05 20:15:24.735642

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: agm007458290).

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 agm007458290
data_agm007458290
_cell_length_a     6.07135
_cell_length_b     6.07135
_cell_length_c     5.42487
_cell_angle_alpha  78.46599
_cell_angle_beta   78.46599
_cell_angle_gamma  100.32058
_cell_volume       186.90485
_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 0.83844 0.16156 0.75000 1.00000
  Np2 Np 0.16156 0.83844 0.25000 1.00000
  Zn1 Zn 0.35696 0.64304 0.75000 1.00000
  Zn2 Zn 0.64304 0.35696 0.25000 1.00000
  H1 H 0.45630 0.95906 0.87841 1.00000
  H2 H 0.04094 0.54370 0.62159 1.00000
  H3 H 0.54370 0.04094 0.12159 1.00000
  H4 H 0.95906 0.45630 0.37841 1.00000
  H5 H 0.15830 0.16095 0.92966 1.00000
  H6 H 0.83905 0.84170 0.57034 1.00000
  H7 H 0.84170 0.83905 0.07034 1.00000
  H8 H 0.16095 0.15830 0.42966 1.00000
  H9 H 0.53093 0.33326 0.61998 1.00000
  H10 H 0.66674 0.46907 0.88002 1.00000
  H11 H 0.46907 0.66674 0.38002 1.00000
  H12 H 0.33326 0.53093 0.11998 1.00000
  Os1 Os 0.08580 0.33117 0.16354 1.00000
  Os2 Os 0.66883 0.91420 0.33646 1.00000
  Os3 Os 0.91420 0.66883 0.83646 1.00000
  Os4 Os 0.33117 0.08580 0.66354 1.00000
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