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TlCoPbCl5

Alexandria ALEX

Alex-ID: agm005068280 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
TlCoPbCl5
Alex-ID
agm005068280
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
522.97
ų
晶胞参数 a
7.6676
Å
晶胞参数 b
7.6676
Å
晶胞参数 c
10.1534
Å
α 角
104.00
°
β 角
104.00
°
γ 角
106.62
°

组成

元素组成（原子分数）
组成信息
化学式
TlCoPbCl5
Tl
2.00 · 12.5%
Co
2.00 · 12.5%
Pb
2.00 · 12.5%
Cl
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.0140
eV/atom
形成能
-1.2661
eV/atom
校正后总能量
-59.1923
eV
原始总能量
-59.1923
eV

电子结构

间接带隙
0.7716
eV
直接带隙
0.7716
eV
费米能级态密度
-0.3677
总磁矩
6.0000
μB

其他信息

原型 ID

ABCD5_28_spg15

分解产物

Tl2CoCl4 CoCl2 PbCl2

计算时间

2022-07-12 15:01:51.929575

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: agm005068280).

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 agm005068280
data_agm005068280
_cell_length_a     7.66762
_cell_length_b     7.66762
_cell_length_c     10.15339
_cell_angle_alpha  104.00448
_cell_angle_beta   104.00448
_cell_angle_gamma  106.62441
_cell_volume       522.96793
_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
  Tl1 Tl 0.35061 0.64939 0.25000 1.00000
  Tl2 Tl 0.64939 0.35061 0.75000 1.00000
  Co1 Co 0.68509 0.31491 0.25000 1.00000
  Co2 Co 0.31491 0.68509 0.75000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.10030 0.89970 0.25000 1.00000
  Cl2 Cl 0.89970 0.10030 0.75000 1.00000
  Cl3 Cl 0.91188 0.33383 0.14103 1.00000
  Cl4 Cl 0.08812 0.66617 0.85897 1.00000
  Cl5 Cl 0.66617 0.08812 0.35897 1.00000
  Cl6 Cl 0.33383 0.91188 0.64103 1.00000
  Cl7 Cl 0.74321 0.59208 0.42665 1.00000
  Cl8 Cl 0.25679 0.40792 0.57335 1.00000
  Cl9 Cl 0.40792 0.25679 0.07335 1.00000
  Cl10 Cl 0.59208 0.74321 0.92665 1.00000
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