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Li2Er3TmTe6

Alexandria ALEX

Alex-ID: agm089870592 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Li2Er3TmTe6
Alex-ID
agm089870592
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
335.58
ų
晶胞参数 a
7.4150
Å
晶胞参数 b
7.4150
Å
晶胞参数 c
7.4673
Å
α 角
80.48
°
β 角
99.52
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Li2Er3TmTe6
Li
2.00 · 16.7%
Er
3.00 · 25.0%
Tm
1.00 · 8.3%
Te
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0041
eV/atom
形成能
-1.2733
eV/atom
校正后总能量
-56.1174
eV
原始总能量
-56.1174
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
3.0254
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_729_spg12

分解产物

Er2(TmTe2)3 Er5Te6 LiTmTe2 Li2Te

计算时间

2025-03-16 06:45:28

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: agm089870592).

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 agm089870592
data_agm089870592
_cell_length_a     7.41496
_cell_length_b     7.41496
_cell_length_c     7.46732
_cell_angle_alpha  80.48347
_cell_angle_beta   99.51653
_cell_angle_gamma  60.00418
_cell_volume       335.57618
_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 0.16891 0.16891 0.00000 1.00000
  Li2 Li 0.83109 0.83109 0.00000 1.00000
  Er1 Er 0.33576 0.33576 0.50000 1.00000
  Er2 Er 0.66424 0.66424 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.41741 0.92058 0.75638 1.00000
  Te2 Te 0.58259 0.07942 0.24362 1.00000
  Te3 Te 0.92058 0.41741 0.24362 1.00000
  Te4 Te 0.07942 0.58259 0.75638 1.00000
  Te5 Te 0.75982 0.24018 0.75810 1.00000
  Te6 Te 0.24018 0.75982 0.24190 1.00000
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