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LiDy4Tl7

Alexandria ALEX

Alex-ID: agm003667535 · 空间群: C2/m (#12)

基础信息

化学式
LiDy4Tl7
Alex-ID
agm003667535
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
352.11
ų
晶胞参数 a
5.3372
Å
晶胞参数 b
9.6356
Å
晶胞参数 c
7.6325
Å
α 角
80.07
°
β 角
69.54
°
γ 角
73.92
°

组成

元素组成(原子分数)
组成信息
化学式
LiDy4Tl7
Li
1.00 · 8.3%
Dy
4.00 · 33.3%
Tl
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1675
eV/atom
形成能
-0.1386
eV/atom
校正后总能量
-38.5556
eV
原始总能量
-38.5556
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0379
eV
费米能级态密度
4.5805
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C7_92_spg12

分解产物

Li2Dy5Tl9 DyTl3 DyTl

计算时间

2022-04-20 10:27:40.864845

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: agm003667535).

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 agm003667535
data_agm003667535
_cell_length_a     5.33716
_cell_length_b     9.63562
_cell_length_c     7.63248
_cell_angle_alpha  80.07240
_cell_angle_beta   69.53504
_cell_angle_gamma  73.92179
_cell_volume       352.10957
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.57837 0.21705 0.62622 1.00000
  Dy2 Dy 0.42163 0.78295 0.37378 1.00000
  Dy3 Dy 0.71572 0.66612 0.90244 1.00000
  Dy4 Dy 0.28428 0.33388 0.09756 1.00000
  Tl1 Tl 0.77810 0.89060 0.55319 1.00000
  Tl2 Tl 0.22190 0.10940 0.44681 1.00000
  Tl3 Tl 0.07813 0.68832 0.15541 1.00000
  Tl4 Tl 0.92187 0.31168 0.84459 1.00000
  Tl5 Tl 0.36708 0.55131 0.71452 1.00000
  Tl6 Tl 0.50000 0.00000 0.00000 1.00000
  Tl7 Tl 0.63292 0.44869 0.28548 1.00000
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