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LuNp2O9

Alexandria ALEX

Alex-ID: agm102076136 · 空间群: Cm (#8)

基础信息

化学式
LuNp2O9
Alex-ID
agm102076136
元素数
3
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
170.72
ų
晶胞参数 a
3.5513
Å
晶胞参数 b
6.0023
Å
晶胞参数 c
8.5761
Å
α 角
110.53
°
β 角
91.49
°
γ 角
85.71
°

组成

元素组成(原子分数)
组成信息
化学式
LuNp2O9
Lu
1.00 · 8.3%
Np
2.00 · 16.7%
O
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.1618
eV/atom
形成能
-2.9402
eV/atom
校正后总能量
-110.3088
eV
原始总能量
-103.9882
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
6.2540
总磁矩
1.0002
μB

其他信息

原型 ID

AB2C9_823_spg1

分解产物

LuNpO5 NpO3 O2

计算时间

2025-05-24 00:45:29

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: agm102076136).

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 agm102076136
data_agm102076136
_cell_length_a     3.55135
_cell_length_b     6.00233
_cell_length_c     8.57609
_cell_angle_alpha  110.53435
_cell_angle_beta   91.48985
_cell_angle_gamma  85.70836
_cell_volume       170.71581
_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
  Lu1 Lu 0.63888 0.92071 0.00003 1.00000
  Np1 Np 0.12956 0.39648 0.73374 1.00000
  Np2 Np 0.12928 0.66348 0.26626 1.00000
  O1 O 0.11538 0.14750 0.09353 1.00000
  O2 O 0.10951 0.76542 0.49357 1.00000
  O3 O 0.15033 0.61602 0.00008 1.00000
  O4 O 0.58744 0.20351 0.73377 1.00000
  O5 O 0.11547 0.05373 0.90647 1.00000
  O6 O 0.58723 0.47042 0.26605 1.00000
  O7 O 0.66320 0.86972 0.24737 1.00000
  O8 O 0.11020 0.27132 0.50639 1.00000
  O9 O 0.66350 0.62169 0.75275 1.00000
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