Hf2Tl2S

Alexandria ALEX

Alex-ID: agm003012170 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

Hf2Tl2S

Alex-ID

agm003012170

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

224.19

Å³

晶胞参数 a

6.6995

晶胞参数 b

6.6995

晶胞参数 c

4.9949

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Hf2Tl2S

4.00 · 40.0%

2.00 · 20.0%

能量与稳定性

凸包上方能量

0.2289

eV/atom

形成能

-0.5233

eV/atom

校正后总能量

-62.7664

原始总能量

-61.4395

电子结构

间接带隙

0.0000

直接带隙

0.0203

费米能级态密度

5.2106

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2_35_spg127

分解产物

Hf2S Tl

计算时间

2017-07-27 05:39:25

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: agm003012170).

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 agm003012170
data_agm003012170
_cell_length_a     6.69952
_cell_length_b     6.69952
_cell_length_c     4.99486
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.18701
_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 0.16171 0.66171 0.50000 1.00000
  Tl2 Tl 0.66171 0.83829 0.50000 1.00000
  Tl3 Tl 0.83829 0.33829 0.50000 1.00000
  Tl4 Tl 0.33829 0.16171 0.50000 1.00000
  Hf1 Hf 0.33745 0.83745 0.00000 1.00000
  Hf2 Hf 0.83745 0.66255 0.00000 1.00000
  Hf3 Hf 0.66255 0.16255 0.00000 1.00000
  Hf4 Hf 0.16255 0.33745 0.00000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.50000 0.50000 0.00000 1.00000

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