K2ThNpTe4

Alexandria ALEX

Alex-ID: agm004835481 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

K2ThNpTe4

Alex-ID

agm004835481

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

297.19

Å³

晶胞参数 a

4.5390

晶胞参数 b

7.8686

晶胞参数 c

8.7232

α 角

107.47

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K2ThNpTe4

2.00 · 25.0%

1.00 · 12.5%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0572

eV/atom

形成能

-1.0440

eV/atom

校正后总能量

-43.4860

原始总能量

-43.4860

电子结构

间接带隙

0.0000

直接带隙

0.0058

费米能级态密度

11.3984

总磁矩

4.8945

μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

Np3Te4 Np2Te K2ThTe3

计算时间

2022-07-15 07:18:51.019793

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: agm004835481).

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 agm004835481
data_agm004835481
_cell_length_a     4.53896
_cell_length_b     7.86861
_cell_length_c     8.72324
_cell_angle_alpha  107.46508
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.19052
_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
  K1 K 0.50000 0.00000 0.50000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.23911 0.21352 1.00000
  Te2 Te 0.50000 0.76089 0.78648 1.00000
  Te3 Te 0.00000 0.26196 0.78295 1.00000
  Te4 Te 0.00000 0.73804 0.21705 1.00000

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