Li2NpO3

Alexandria ALEX

Alex-ID: agm005755346 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Li2NpO3

Alex-ID

agm005755346

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

147.05

Å³

晶胞参数 a

3.4446

晶胞参数 b

6.3547

晶胞参数 c

7.6270

α 角

112.84

β 角

90.00

γ 角

105.73

组成

元素组成（原子分数）

组成信息

化学式

Li2NpO3

4.00 · 33.3%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0818

eV/atom

形成能

-2.7499

eV/atom

校正后总能量

-96.2846

原始总能量

-92.0708

电子结构

间接带隙

0.0112

直接带隙

0.0301

费米能级态密度

11.7738

总磁矩

6.0000

μB

其他信息

原型 ID

AB2C3_185_spg12

分解产物

Li2NpO3

计算时间

2023-08-22 08:11:09.430362

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: agm005755346).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005755346
data_agm005755346
_cell_length_a     3.44457
_cell_length_b     6.35467
_cell_length_c     7.62703
_cell_angle_alpha  112.84403
_cell_angle_beta   89.99971
_cell_angle_gamma  105.72570
_cell_volume       147.04991
_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 0.19415 0.38831 0.32134 1.00000
  Li2 Li 0.80585 0.61169 0.67866 1.00000
  Li3 Li 0.28754 0.57507 0.12993 1.00000
  Li4 Li 0.71246 0.42493 0.87007 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  O1 O 0.01740 0.03480 0.21081 1.00000
  O2 O 0.98260 0.96520 0.78919 1.00000
  O3 O 0.68693 0.37387 0.10810 1.00000
  O4 O 0.31307 0.62613 0.89190 1.00000
  O5 O 0.36972 0.73945 0.41844 1.00000
  O6 O 0.63028 0.26055 0.58156 1.00000

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