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TlFeCoCl6

Alexandria ALEX

Alex-ID: agm005100019 · 空间群: C2 (#5)

基础信息

化学式
TlFeCoCl6
Alex-ID
agm005100019
元素数
4
位点数
9
空间群
C2 (#5)
晶系
monoclinic
体积
238.64
ų
晶胞参数 a
6.3109
Å
晶胞参数 b
6.1829
Å
晶胞参数 c
7.1133
Å
α 角
89.38
°
β 角
88.81
°
γ 角
59.31
°

组成

元素组成(原子分数)
组成信息
化学式
TlFeCoCl6
Tl
1.00 · 11.1%
Fe
1.00 · 11.1%
Co
1.00 · 11.1%
Cl
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0783
eV/atom
形成能
-1.1121
eV/atom
校正后总能量
-35.4846
eV
原始总能量
-35.4846
eV

电子结构

间接带隙
0.0312
eV
直接带隙
0.0519
eV
费米能级态密度
5.0636
总磁矩
-4.0023
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

TlFeCl4 CoCl2

计算时间

2022-08-12 16:09:31.797118

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: agm005100019).

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 agm005100019
data_agm005100019
_cell_length_a     6.31085
_cell_length_b     6.18289
_cell_length_c     7.11335
_cell_angle_alpha  89.38323
_cell_angle_beta   88.81349
_cell_angle_gamma  59.31365
_cell_volume       238.64130
_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 0.00047 0.99910 0.99996 1.00000
  Fe1 Fe 0.67233 0.65522 0.49995 1.00000
  Co1 Co 0.33345 0.33300 0.50001 1.00000
  Cl1 Cl 0.01266 0.36763 0.31342 1.00000
  Cl2 Cl 0.36751 0.01629 0.68626 1.00000
  Cl3 Cl 0.61972 0.36746 0.68657 1.00000
  Cl4 Cl 0.01765 0.62237 0.68568 1.00000
  Cl5 Cl 0.35984 0.62256 0.31434 1.00000
  Cl6 Cl 0.61612 0.01641 0.31373 1.00000
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