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Li2Sc3Se4

Alexandria ALEX

Alex-ID: agm005688576 · 空间群: C2/m (#12)

基础信息

化学式
Li2Sc3Se4
Alex-ID
agm005688576
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
201.66
ų
晶胞参数 a
3.8234
Å
晶胞参数 b
6.7310
Å
晶胞参数 c
8.4350
Å
α 角
80.80
°
β 角
76.90
°
γ 角
73.50
°

组成

元素组成(原子分数)
组成信息
化学式
Li2Sc3Se4
Li
2.00 · 22.2%
Sc
3.00 · 33.3%
Se
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0998
eV/atom
形成能
-1.4025
eV/atom
校正后总能量
-49.4070
eV
原始总能量
-49.4070
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.9015
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_992_spg12

分解产物

ScSe Li2Se

计算时间

2023-06-27 08:49:09.343329

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: agm005688576).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005688576
data_agm005688576
_cell_length_a     3.82338
_cell_length_b     6.73102
_cell_length_c     8.43497
_cell_angle_alpha  80.79786
_cell_angle_beta   76.90075
_cell_angle_gamma  73.50022
_cell_volume       201.65707
_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 0.65200 0.07145 0.62455 1.00000
  Li2 Li 0.34800 0.92855 0.37545 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.21087 0.41926 0.15899 1.00000
  Sc3 Sc 0.78913 0.58074 0.84101 1.00000
  Se1 Se 0.75571 0.17605 0.31253 1.00000
  Se2 Se 0.24429 0.82395 0.68747 1.00000
  Se3 Se 0.42876 0.27630 0.86618 1.00000
  Se4 Se 0.57124 0.72370 0.13382 1.00000
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