Ca4Tl3Bi

Alexandria ALEX

Alex-ID: agm005962878 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

Ca4Tl3Bi

Alex-ID

agm005962878

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

239.80

Å³

晶胞参数 a

3.9693

晶胞参数 b

3.9693

晶胞参数 c

15.2203

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ca4Tl3Bi

4.00 · 50.0%

3.00 · 37.5%

1.00 · 12.5%

能量与稳定性

凸包上方能量

0.0332

eV/atom

形成能

-0.5142

eV/atom

校正后总能量

-23.1015

原始总能量

-23.1015

电子结构

间接带隙

0.0000

直接带隙

0.0066

费米能级态密度

3.7920

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4_38_spg123

分解产物

Ca3Tl5 Ca16Bi11 CaTl

计算时间

2023-09-15 07:33:46.559744

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: agm005962878).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005962878
data_agm005962878
_cell_length_a     3.96928
_cell_length_b     3.96928
_cell_length_c     15.22033
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.79952
_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
  Ca1 Ca 0.00000 0.00000 0.87589 1.00000
  Ca2 Ca 0.00000 0.00000 0.12411 1.00000
  Ca3 Ca 0.00000 0.00000 0.37545 1.00000
  Ca4 Ca 0.00000 0.00000 0.62455 1.00000
  Tl1 Tl 0.50000 0.50000 0.25438 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.74562 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000

获取直接链接