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LiTh2ScSe5

Alexandria ALEX

Alex-ID: agm005156646 · 空间群: Cmc2_1 (#36)

基础信息

化学式
LiTh2ScSe5
Alex-ID
agm005156646
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
419.61
ų
晶胞参数 a
4.0249
Å
晶胞参数 b
8.7725
Å
晶胞参数 c
12.2096
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.26
°

组成

元素组成(原子分数)
组成信息
化学式
LiTh2ScSe5
Li
2.00 · 11.1%
Th
4.00 · 22.2%
Sc
2.00 · 11.1%
Se
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0819
eV/atom
形成能
-1.5725
eV/atom
校正后总能量
-109.3912
eV
原始总能量
-109.3912
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0908
eV
费米能级态密度
10.7411
总磁矩
0.0009
μB

其他信息

原型 ID

ABC2D5_211_spg36

分解产物

Th2Se3 LiScSe2

计算时间

2023-01-09 16:28:46.960979

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: agm005156646).

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 agm005156646
data_agm005156646
_cell_length_a     4.02491
_cell_length_b     8.77250
_cell_length_c     12.20962
_cell_angle_alpha  90.00025
_cell_angle_beta   90.00000
_cell_angle_gamma  103.26205
_cell_volume       419.60643
_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 0.55420 0.10841 0.96236 1.00000
  Li2 Li 0.44579 0.89157 0.46235 1.00000
  Th1 Th 0.86789 0.73577 0.80335 1.00000
  Th2 Th 0.10713 0.21426 0.68153 1.00000
  Th3 Th 0.13211 0.26422 0.30336 1.00000
  Th4 Th 0.89287 0.78575 0.18154 1.00000
  Sc1 Sc 0.80115 0.60231 0.51024 1.00000
  Sc2 Sc 0.19885 0.39769 0.01022 1.00000
  Se1 Se 0.35974 0.71948 0.99936 1.00000
  Se2 Se 0.68929 0.37858 0.85362 1.00000
  Se3 Se 0.49624 0.99247 0.78269 1.00000
  Se4 Se 0.28431 0.56862 0.66175 1.00000
  Se5 Se 0.94984 0.89968 0.56905 1.00000
  Se6 Se 0.64027 0.28053 0.49937 1.00000
  Se7 Se 0.31070 0.62140 0.35363 1.00000
  Se8 Se 0.50377 0.00754 0.28270 1.00000
  Se9 Se 0.71569 0.43137 0.16176 1.00000
  Se10 Se 0.05016 0.10033 0.06905 1.00000
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