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LiNp2ZnO8

Alexandria ALEX

Alex-ID: agm004896906 · 空间群: I-4 (#82)

基础信息

化学式
LiNp2ZnO8
Alex-ID
agm004896906
元素数
4
位点数
12
空间群
I-4 (#82)
晶系
tetragonal
体积
138.56
ų
晶胞参数 a
5.1554
Å
晶胞参数 b
5.1554
Å
晶胞参数 c
6.3614
Å
α 角
113.90
°
β 角
113.90
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LiNp2ZnO8
Li
1.00 · 8.3%
Np
2.00 · 16.7%
Zn
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1685
eV/atom
形成能
-2.6764
eV/atom
校正后总能量
-100.8561
eV
原始总能量
-95.2377
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.0357
总磁矩
1.0136
μB

其他信息

原型 ID

ABC2D8_5_spg82

分解产物

LiNpO4 NpO3 ZnO

计算时间

2023-01-01 22:26:08.550775

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: agm004896906).

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 agm004896906
data_agm004896906
_cell_length_a     5.15542
_cell_length_b     5.15542
_cell_length_c     6.36141
_cell_angle_alpha  113.90432
_cell_angle_beta   113.90432
_cell_angle_gamma  90.00000
_cell_volume       138.56044
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.25000 0.75000 0.50000 1.00000
  Zn1 Zn 0.75000 0.25000 0.50000 1.00000
  O1 O 0.86872 0.89050 0.33073 1.00000
  O2 O 0.46202 0.44023 0.33073 1.00000
  O3 O 0.62412 0.70810 0.82864 1.00000
  O4 O 0.20452 0.12054 0.82864 1.00000
  O5 O 0.87946 0.37588 0.17136 1.00000
  O6 O 0.29190 0.79548 0.17136 1.00000
  O7 O 0.10950 0.53798 0.66927 1.00000
  O8 O 0.55977 0.13128 0.66927 1.00000
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