TlRe4

Alexandria ALEX

Alex-ID: agm005528151 · 空间群: I-43m (#217)

Alexandria Database API

基础信息

化学式

TlRe4

Alex-ID

agm005528151

元素数

位点数

空间群

I-43m (#217)

晶系

cubic

体积

364.67

Å³

晶胞参数 a

7.7954

晶胞参数 b

7.7954

晶胞参数 c

7.7954

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

TlRe4

16.00 · 80.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

1.2323

eV/atom

形成能

1.2323

eV/atom

校正后总能量

-183.9878

原始总能量

-183.9878

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

17.8759

总磁矩

0.0000

μB

其他信息

原型 ID

AB4_41_spg217

分解产物

Re Tl

计算时间

2023-10-29 00:12:31

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: agm005528151).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005528151
data_agm005528151
_cell_length_a     7.79544
_cell_length_b     7.79544
_cell_length_c     7.79544
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       364.67016
_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
  Re1 Re 0.66881 0.66881 0.66881 1.00000
  Re2 Re 0.33119 0.00000 0.00000 1.00000
  Re3 Re 1.00000 0.33119 1.00000 1.00000
  Re4 Re 1.00000 1.00000 0.33119 1.00000
  Re5 Re 0.64886 0.64886 0.00000 1.00000
  Re6 Re 0.35114 0.35114 1.00000 1.00000
  Re7 Re 0.64886 0.00000 0.64886 1.00000
  Re8 Re 0.35114 1.00000 0.35114 1.00000
  Re9 Re 0.00000 0.64886 0.64886 1.00000
  Re10 Re 1.00000 0.35114 0.35114 1.00000
  Re11 Re 0.25002 0.75002 0.50000 1.00000
  Re12 Re 0.74998 0.24998 0.50000 1.00000
  Re13 Re 0.75002 0.50000 0.25002 1.00000
  Re14 Re 0.24998 0.50000 0.74998 1.00000
  Re15 Re 0.50000 0.25002 0.75002 1.00000
  Re16 Re 0.50000 0.74998 0.24998 1.00000
  Tl1 Tl 0.32921 0.32921 0.32921 1.00000
  Tl2 Tl 0.67079 0.00000 0.00000 1.00000
  Tl3 Tl 0.00000 0.67079 0.00000 1.00000
  Tl4 Tl 0.00000 0.00000 0.67079 1.00000

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