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ZrNp2O6

Alexandria ALEX

Alex-ID: agm097574005 · 空间群: P1 (#1)

基础信息

化学式
ZrNp2O6
Alex-ID
agm097574005
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
147.41
ų
晶胞参数 a
4.1562
Å
晶胞参数 b
4.1798
Å
晶胞参数 c
8.4872
Å
α 角
89.73
°
β 角
90.57
°
γ 角
90.94
°

组成

元素组成(原子分数)
组成信息
化学式
ZrNp2O6
Zr
1.00 · 11.1%
Np
2.00 · 22.2%
O
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.2698
eV/atom
形成能
-3.3976
eV/atom
校正后总能量
-94.7569
eV
原始总能量
-90.5431
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0173
eV
费米能级态密度
14.2603
总磁矩
6.0000
μB

其他信息

原型 ID

AB2C6_3908_spg2

分解产物

NpO2 ZrO2

计算时间

2025-04-07 05:12:46

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: agm097574005).

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 agm097574005
data_agm097574005
_cell_length_a     4.15624
_cell_length_b     4.17984
_cell_length_c     8.48716
_cell_angle_alpha  89.72674
_cell_angle_beta   90.57107
_cell_angle_gamma  90.94433
_cell_volume       147.41377
_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
  Zr1 Zr 0.34410 0.30735 0.26912 1.00000
  Np1 Np 0.32918 0.34826 0.78696 1.00000
  Np2 Np 0.88594 0.74129 0.51025 1.00000
  O1 O 0.33892 0.33236 0.03606 1.00000
  O2 O 0.32691 0.38966 0.53198 1.00000
  O3 O 0.84131 0.31459 0.33279 1.00000
  O4 O 0.27753 0.85472 0.73029 1.00000
  O5 O 0.32919 0.82125 0.32519 1.00000
  O6 O 0.82691 0.39051 0.72736 1.00000
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