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NpZn2CoH8

Alexandria ALEX

Alex-ID: agm004912937 · 空间群: P-1 (#2)

基础信息

化学式
NpZn2CoH8
Alex-ID
agm004912937
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
98.89
ų
晶胞参数 a
4.2031
Å
晶胞参数 b
4.4147
Å
晶胞参数 c
6.1335
Å
α 角
60.78
°
β 角
87.44
°
γ 角
92.87
°

组成

元素组成(原子分数)
组成信息
化学式
NpZn2CoH8
Np
1.00 · 8.3%
Zn
2.00 · 16.7%
Co
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1003
eV/atom
形成能
-0.0678
eV/atom
校正后总能量
-49.3525
eV
原始总能量
-49.3525
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
9.5071
总磁矩
4.9374
μB

其他信息

原型 ID

ABC2D8_310_spg2

分解产物

Zn53Co7 ZnH2 NpCoH6 NpH3

计算时间

2023-01-01 22:27:39.475063

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: agm004912937).

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 agm004912937
data_agm004912937
_cell_length_a     4.20306
_cell_length_b     4.41467
_cell_length_c     6.13354
_cell_angle_alpha  60.77663
_cell_angle_beta   87.43610
_cell_angle_gamma  92.87180
_cell_volume       98.88555
_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 0.50000 1.00000
  Zn1 Zn 0.51048 0.35315 0.81320 1.00000
  Zn2 Zn 0.48952 0.64685 0.18680 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.07496 0.66157 0.28175 1.00000
  H2 H 0.80472 0.73837 0.92860 1.00000
  H3 H 0.72789 0.05003 0.16467 1.00000
  H4 H 0.92504 0.33843 0.71825 1.00000
  H5 H 0.19528 0.26163 0.07140 1.00000
  H6 H 0.27211 0.94997 0.83533 1.00000
  H7 H 0.48479 0.75311 0.56430 1.00000
  H8 H 0.51521 0.24689 0.43570 1.00000
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