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TlCo3

Alexandria ALEX

Alex-ID: agm005496775 · 空间群: I4/mmm (#139)

基础信息

化学式
TlCo3
Alex-ID
agm005496775
元素数
2
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
109.38
ų
晶胞参数 a
8.0778
Å
晶胞参数 b
8.0778
Å
晶胞参数 c
8.0778
Å
α 角
152.88
°
β 角
152.88
°
γ 角
38.74
°

组成

元素组成(原子分数)
组成信息
化学式
TlCo3
Tl
2.00 · 25.0%
Co
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.5025
eV/atom
形成能
0.5025
eV/atom
校正后总能量
-43.4551
eV
原始总能量
-43.4551
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0053
eV
费米能级态密度
16.4287
总磁矩
8.4774
μB

其他信息

原型 ID

AB3_6_spg139

分解产物

Co Tl

计算时间

2023-03-18 18:35:03.332800

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: agm005496775).

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 agm005496775
data_agm005496775
_cell_length_a     8.07784
_cell_length_b     8.07784
_cell_length_c     8.07784
_cell_angle_alpha  152.87573
_cell_angle_beta   152.87573
_cell_angle_gamma  38.73581
_cell_volume       109.37810
_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 0.62504 0.62504 0.00000 1.00000
  Tl2 Tl 0.37496 0.37496 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.75000 0.25000 0.50000 1.00000
  Co4 Co 0.25000 0.75000 0.50000 1.00000
  Co5 Co 0.87355 0.87355 0.00000 1.00000
  Co6 Co 0.12645 0.12645 0.00000 1.00000
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