LaTh3Se4

Alexandria ALEX

Alex-ID: agm014889028 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

LaTh3Se4

Alex-ID

agm014889028

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

213.49

Å³

晶胞参数 a

14.8369

晶胞参数 b

14.8369

晶胞参数 c

14.8369

α 角

15.89

β 角

15.89

γ 角

15.89

组成

元素组成（原子分数）

组成信息

化学式

LaTh3Se4

1.00 · 12.5%

3.00 · 37.5%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0002

eV/atom

形成能

-1.6555

eV/atom

校正后总能量

-54.4014

原始总能量

-54.4014

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.1517

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4_43_spg166

分解产物

La3Th2Se5 LaTh4Se5

计算时间

2024-12-23 14:47:04

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: agm014889028).

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 agm014889028
data_agm014889028
_cell_length_a     14.83693
_cell_length_b     14.83693
_cell_length_c     14.83693
_cell_angle_alpha  15.89362
_cell_angle_beta   15.89362
_cell_angle_gamma  15.89362
_cell_volume       213.48660
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.24909 0.24909 0.24909 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.75091 0.75091 0.75091 1.00000
  Se1 Se 0.37613 0.37613 0.37613 1.00000
  Se2 Se 0.12561 0.12561 0.12561 1.00000
  Se3 Se 0.62387 0.62387 0.62387 1.00000
  Se4 Se 0.87439 0.87439 0.87439 1.00000

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