导航

HEAS Data Platform · 材料科学计算数据库

LaTl2

Alexandria ALEX

Alex-ID: agm005472234 · 空间群: I4_1/amd (#141)

基础信息

化学式
LaTl2
Alex-ID
agm005472234
元素数
2
位点数
6
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
193.58
ų
晶胞参数 a
9.4504
Å
晶胞参数 b
9.4504
Å
晶胞参数 c
9.4504
Å
α 角
151.35
°
β 角
151.35
°
γ 角
40.96
°

组成

元素组成(原子分数)
组成信息
化学式
LaTl2
La
2.00 · 33.3%
Tl
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.2441
eV/atom
形成能
-0.1568
eV/atom
校正后总能量
-20.2609
eV
原始总能量
-20.2609
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0370
eV
费米能级态密度
5.3872
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_49_spg141

分解产物

La3Tl5 LaTl3

计算时间

2023-03-21 09:24:39.108298

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: agm005472234).

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 agm005472234
data_agm005472234
_cell_length_a     9.45044
_cell_length_b     9.45044
_cell_length_c     9.45044
_cell_angle_alpha  151.35219
_cell_angle_beta   151.35219
_cell_angle_gamma  40.96008
_cell_volume       193.58479
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
  Tl1 Tl 0.58040 0.58040 0.00000 1.00000
  Tl2 Tl 0.16960 0.66960 0.50000 1.00000
  Tl3 Tl 0.41960 0.41960 0.00000 1.00000
  Tl4 Tl 0.33040 0.83040 0.50000 1.00000
获取直接链接