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LiCa2Tl3

Alexandria ALEX

Alex-ID: agm003428126 · 空间群: Fmmm (#69)

基础信息

化学式
LiCa2Tl3
Alex-ID
agm003428126
元素数
3
位点数
12
空间群
Fmmm (#69)
晶系
orthorhombic
体积
327.59
ų
晶胞参数 a
6.2729
Å
晶胞参数 b
6.2729
Å
晶胞参数 c
9.5100
Å
α 角
103.05
°
β 角
103.05
°
γ 角
108.39
°

组成

元素组成(原子分数)
组成信息
化学式
LiCa2Tl3
Li
2.00 · 16.7%
Ca
4.00 · 33.3%
Tl
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0483
eV/atom
形成能
-0.3171
eV/atom
校正后总能量
-29.8392
eV
原始总能量
-29.8392
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0779
eV
费米能级态密度
5.9896
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_769_spg69

分解产物

CaTl LiTl

计算时间

2022-02-13 12:24:03.124093

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: agm003428126).

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 agm003428126
data_agm003428126
_cell_length_a     6.27292
_cell_length_b     6.27292
_cell_length_c     9.51004
_cell_angle_alpha  103.04598
_cell_angle_beta   103.04598
_cell_angle_gamma  108.39443
_cell_volume       327.59495
_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 0.66664 0.66664 0.33329 1.00000
  Li2 Li 0.33336 0.33336 0.66671 1.00000
  Ca1 Ca 0.25000 0.75000 0.50000 1.00000
  Ca2 Ca 0.75583 0.75583 0.00000 1.00000
  Ca3 Ca 0.75000 0.25000 0.50000 1.00000
  Ca4 Ca 0.24417 0.24417 1.00000 1.00000
  Tl1 Tl 0.35060 0.82547 0.17607 1.00000
  Tl2 Tl 0.17453 0.64940 0.82393 1.00000
  Tl3 Tl 0.64940 0.17453 0.82393 1.00000
  Tl4 Tl 0.82547 0.35060 0.17607 1.00000
  Tl5 Tl 0.17560 0.17560 0.35119 1.00000
  Tl6 Tl 0.82440 0.82440 0.64881 1.00000
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