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Tl5Cr3

Alexandria ALEX

Alex-ID: agm005490833 · 空间群: Cmmm (#65)

基础信息

化学式
Tl5Cr3
Alex-ID
agm005490833
元素数
2
位点数
8
空间群
Cmmm (#65)
晶系
orthorhombic
体积
187.90
ų
晶胞参数 a
6.3543
Å
晶胞参数 b
6.3543
Å
晶胞参数 c
4.6960
Å
α 角
90.00
°
β 角
90.00
°
γ 角
97.71
°

组成

元素组成(原子分数)
组成信息
化学式
Tl5Cr3
Tl
5.00 · 62.5%
Cr
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.5959
eV/atom
形成能
0.5959
eV/atom
校正后总能量
-35.9346
eV
原始总能量
-35.9346
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
4.4177
总磁矩
12.5762
μB

其他信息

原型 ID

A3B5_29_spg65

分解产物

Cr Tl

计算时间

2023-03-18 19:09:19.591726

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: agm005490833).

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 agm005490833
data_agm005490833
_cell_length_a     6.35433
_cell_length_b     6.35433
_cell_length_c     4.69599
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  97.70854
_cell_volume       187.89901
_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 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.27923 0.27923 0.50000 1.00000
  Tl5 Tl 0.72077 0.72077 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.75544 0.24456 0.50000 1.00000
  Cr3 Cr 0.24456 0.75544 0.50000 1.00000
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