Li2ThNpO6

Alexandria ALEX

Alex-ID: agm004968340 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Li2ThNpO6

Alex-ID

agm004968340

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

278.40

Å³

晶胞参数 a

5.5158

晶胞参数 b

6.0731

晶胞参数 c

8.3110

α 角

90.00

β 角

90.06

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Li2ThNpO6

4.00 · 20.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0910

eV/atom

形成能

-3.2770

eV/atom

校正后总能量

-173.4194

原始总能量

-164.9919

电子结构

间接带隙

0.8060

直接带隙

0.8099

费米能级态密度

-0.4016

总磁矩

2.0000

μB

其他信息

原型 ID

ABC2D6_751_spg14

分解产物

Li2NpO4 ThO2

计算时间

2022-07-25 11:43:16.870990

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: agm004968340).

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 agm004968340
data_agm004968340
_cell_length_a     5.51576
_cell_length_b     6.07310
_cell_length_c     8.31100
_cell_angle_alpha  90.00000
_cell_angle_beta   90.06153
_cell_angle_gamma  90.00000
_cell_volume       278.39957
_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 0.01003 0.07481 0.25112 1.00000
  Li2 Li 0.48997 0.57481 0.24888 1.00000
  Li3 Li 0.51003 0.42519 0.75112 1.00000
  Li4 Li 0.98997 0.92519 0.74888 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.00000 0.00000 1.00000
  Np1 Np 0.00000 0.50000 0.00000 1.00000
  Np2 Np 0.50000 0.00000 0.50000 1.00000
  O1 O 0.86107 0.48278 0.76468 1.00000
  O2 O 0.84216 0.20282 0.06320 1.00000
  O3 O 0.80755 0.17380 0.42961 1.00000
  O4 O 0.69245 0.67380 0.07039 1.00000
  O5 O 0.65784 0.70282 0.43680 1.00000
  O6 O 0.63893 0.98278 0.73532 1.00000
  O7 O 0.36107 0.01722 0.26468 1.00000
  O8 O 0.34216 0.29718 0.56320 1.00000
  O9 O 0.30755 0.32620 0.92961 1.00000
  O10 O 0.15784 0.79718 0.93680 1.00000
  O11 O 0.19245 0.82620 0.57039 1.00000
  O12 O 0.13893 0.51722 0.23532 1.00000

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