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Ba3Tl7Cd4

Alexandria ALEX

Alex-ID: agm005697873 · 空间群: C2/m (#12)

基础信息

化学式
Ba3Tl7Cd4
Alex-ID
agm005697873
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
447.15
ų
晶胞参数 a
5.1678
Å
晶胞参数 b
9.8534
Å
晶胞参数 c
9.7862
Å
α 角
71.55
°
β 角
74.69
°
γ 角
74.80
°

组成

元素组成(原子分数)
组成信息
化学式
Ba3Tl7Cd4
Ba
3.00 · 21.4%
Tl
7.00 · 50.0%
Cd
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0158
eV/atom
形成能
-0.2606
eV/atom
校正后总能量
-29.6744
eV
原始总能量
-29.6744
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.5000
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_8_spg12

分解产物

BaTl3 BaCd11 BaTl2

计算时间

2023-06-29 16:16:37.490656

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: agm005697873).

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 agm005697873
data_agm005697873
_cell_length_a     5.16777
_cell_length_b     9.85342
_cell_length_c     9.78619
_cell_angle_alpha  71.55097
_cell_angle_beta   74.69044
_cell_angle_gamma  74.79744
_cell_volume       447.15138
_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
  Ba1 Ba 0.30704 0.19071 0.19520 1.00000
  Ba2 Ba 0.69296 0.80929 0.80480 1.00000
  Ba3 Ba 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.33439 0.79652 0.53471 1.00000
  Tl2 Tl 0.50060 0.19478 0.80402 1.00000
  Tl3 Tl 0.85046 0.37840 0.92068 1.00000
  Tl4 Tl 0.66561 0.20348 0.46529 1.00000
  Tl5 Tl 0.14954 0.62160 0.07932 1.00000
  Tl6 Tl 0.00000 0.00000 0.00000 1.00000
  Tl7 Tl 0.49940 0.80522 0.19598 1.00000
  Cd1 Cd 0.65685 0.47475 0.21154 1.00000
  Cd2 Cd 0.34315 0.52525 0.78846 1.00000
  Cd3 Cd 0.85677 0.91232 0.37415 1.00000
  Cd4 Cd 0.14323 0.08768 0.62585 1.00000
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