Ti12TlSe16

Alexandria ALEX

Alex-ID: agm017290293 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ti12TlSe16

Alex-ID

agm017290293

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

610.37

Å³

晶胞参数 a

7.1188

晶胞参数 b

9.9499

晶胞参数 c

10.5679

α 角

118.09

β 角

109.68

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ti12TlSe16

12.00 · 41.4%

1.00 · 3.4%

16.00 · 55.2%

能量与稳定性

凸包上方能量

0.0004

eV/atom

形成能

-1.1746

eV/atom

校正后总能量

-187.0171

原始总能量

-187.0171

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

10.5269

总磁矩

0.0003

μB

其他信息

原型 ID

AB12C16_3_spg2

分解产物

Ti3Se4 Tl

计算时间

2025-01-03 19:36:49

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: agm017290293).

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 agm017290293
data_agm017290293
_cell_length_a     7.11882
_cell_length_b     9.94990
_cell_length_c     10.56786
_cell_angle_alpha  118.09013
_cell_angle_beta   109.67968
_cell_angle_gamma  89.99618
_cell_volume       610.37021
_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
  Ti1 Ti 0.93860 0.48933 0.12915 1.00000
  Ti2 Ti 0.43847 0.48973 0.12986 1.00000
  Ti3 Ti 0.12909 0.64133 0.51132 1.00000
  Ti4 Ti 0.62906 0.63861 0.50979 1.00000
  Ti5 Ti 0.05484 0.87122 0.36147 1.00000
  Ti6 Ti 0.55263 0.86945 0.35844 1.00000
  Ti7 Ti 0.06026 0.50846 0.87059 1.00000
  Ti8 Ti 0.55838 0.50852 0.87082 1.00000
  Ti9 Ti 0.86735 0.36227 0.49148 1.00000
  Ti10 Ti 0.37196 0.36200 0.49142 1.00000
  Ti11 Ti 0.94501 0.12964 0.63813 1.00000
  Ti12 Ti 0.44097 0.12936 0.63784 1.00000
  Tl1 Tl 0.84582 0.00015 0.99940 1.00000
  Se1 Se 0.70749 0.33293 0.66716 1.00000
  Se2 Se 0.20702 0.33384 0.66606 1.00000
  Se3 Se 0.29039 0.66654 0.33351 1.00000
  Se4 Se 0.79060 0.66667 0.33332 1.00000
  Se5 Se 0.52390 0.35098 0.30003 1.00000
  Se6 Se 0.02554 0.35327 0.30265 1.00000
  Se7 Se 0.69745 0.94902 0.64628 1.00000
  Se8 Se 0.19855 0.94957 0.64924 1.00000
  Se9 Se 0.39910 0.69899 0.05057 1.00000
  Se10 Se 0.89974 0.69826 0.05103 1.00000
  Se11 Se 0.47412 0.65044 0.70134 1.00000
  Se12 Se 0.97475 0.65052 0.70155 1.00000
  Se13 Se 0.29897 0.05086 0.34959 1.00000
  Se14 Se 0.79800 0.05077 0.34971 1.00000
  Se15 Se 0.59755 0.29865 0.94918 1.00000
  Se16 Se 0.09904 0.29860 0.94904 1.00000

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