Li2ThScSe4

Alexandria ALEX

Alex-ID: agm004822016 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

Li2ThScSe4

Alex-ID

agm004822016

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

181.28

Å³

晶胞参数 a

3.9947

晶胞参数 b

6.9217

晶胞参数 c

6.9409

α 角

109.16

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

Li2ThScSe4

2.00 · 25.0%

1.00 · 12.5%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0429

eV/atom

形成能

-1.5223

eV/atom

校正后总能量

-43.7224

原始总能量

-43.7224

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.5959

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

Th2Se3 LiScSe2 Li2Se

计算时间

2022-07-16 21:21:11.741316

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: agm004822016).

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 agm004822016
data_agm004822016
_cell_length_a     3.99472
_cell_length_b     6.92166
_cell_length_c     6.94090
_cell_angle_alpha  109.16218
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.28337
_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 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.50000 0.27056 0.26387 1.00000
  Se2 Se 0.50000 0.72944 0.73613 1.00000
  Se3 Se 0.00000 0.26480 0.75074 1.00000
  Se4 Se 0.00000 0.73520 0.24926 1.00000

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