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Li3Tm2AsSe6

Alexandria ALEX

Alex-ID: agm044376331 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Li3Tm2AsSe6
Alex-ID
agm044376331
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
265.75
ų
晶胞参数 a
6.8994
Å
晶胞参数 b
6.8994
Å
晶胞参数 c
6.8402
Å
α 角
80.43
°
β 角
99.57
°
γ 角
59.95
°

组成

元素组成（原子分数）
组成信息
化学式
Li3Tm2AsSe6
Li
3.00 · 25.0%
Tm
2.00 · 16.7%
As
1.00 · 8.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0189
eV/atom
形成能
-1.2952
eV/atom
校正后总能量
-55.8201
eV
原始总能量
-55.8201
eV

电子结构

间接带隙
2.0828
eV
直接带隙
2.2294
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_42_spg12

分解产物

LiAsSe2 LiTmSe2

计算时间

2024-10-28 13:13:24

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: agm044376331).

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 agm044376331
data_agm044376331
_cell_length_a     6.89937
_cell_length_b     6.89937
_cell_length_c     6.84025
_cell_angle_alpha  80.42576
_cell_angle_beta   99.57424
_cell_angle_gamma  59.94714
_cell_volume       265.75490
_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 0.15712 0.15712 0.50000 1.00000
  Li2 Li 0.84288 0.84288 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.33243 0.33243 0.00000 1.00000
  Tm2 Tm 0.66757 0.66757 0.00000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.40414 0.91759 0.24828 1.00000
  Se2 Se 0.24193 0.75807 0.75594 1.00000
  Se3 Se 0.59586 0.08241 0.75172 1.00000
  Se4 Se 0.08241 0.59586 0.24828 1.00000
  Se5 Se 0.75807 0.24193 0.24406 1.00000
  Se6 Se 0.91759 0.40414 0.75172 1.00000
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