Ti12In(Te3As)4

Alexandria ALEX

Alex-ID: agm021065682 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Ti12In(Te3As)4

Alex-ID

agm021065682

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

700.68

Å³

晶胞参数 a

11.0851

晶胞参数 b

11.0851

晶胞参数 c

10.4489

α 角

61.88

β 角

61.88

γ 角

39.07

组成

元素组成（原子分数）

组成信息

化学式

Ti12In(Te3As)4

12.00 · 41.4%

1.00 · 3.4%

12.00 · 41.4%

4.00 · 13.8%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.7767

eV/atom

校正后总能量

-176.3324

原始总能量

-176.3324

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

26.4334

总磁矩

0.0011

μB

其他信息

原型 ID

AB4C12D12_0_spg8

分解产物

Ti12In(Te3As)4

计算时间

2024-10-26 07:30:48.146148

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: agm021065682).

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 agm021065682
data_agm021065682
_cell_length_a     11.08507
_cell_length_b     11.08507
_cell_length_c     10.44891
_cell_angle_alpha  61.87639
_cell_angle_beta   61.87639
_cell_angle_gamma  39.06602
_cell_volume       700.68303
_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 0.37601 0.37601 0.85523 1.00000
  Ti2 Ti 0.87674 0.87674 0.85709 1.00000
  Ti3 Ti 0.55306 0.55306 0.64064 1.00000
  Ti4 Ti 0.05313 0.05313 0.64146 1.00000
  Ti5 Ti 0.44471 0.44471 0.50355 1.00000
  Ti6 Ti 0.94630 0.94630 0.50185 1.00000
  Ti7 Ti 0.12005 0.62384 0.14360 1.00000
  Ti8 Ti 0.62384 0.12005 0.14360 1.00000
  Ti9 Ti 0.94725 0.44621 0.36265 1.00000
  Ti10 Ti 0.44621 0.94725 0.36265 1.00000
  Ti11 Ti 0.05771 0.55480 0.49407 1.00000
  Ti12 Ti 0.55480 0.05771 0.49407 1.00000
  In1 In 0.62534 0.62534 0.99888 1.00000
  Te1 Te 0.97613 0.97613 0.95416 1.00000
  Te2 Te 0.47486 0.47486 0.95461 1.00000
  Te3 Te 0.10225 0.10225 0.34455 1.00000
  Te4 Te 0.60217 0.60217 0.34456 1.00000
  Te5 Te 0.79794 0.79794 0.70010 1.00000
  Te6 Te 0.29651 0.29651 0.70232 1.00000
  Te7 Te 0.52209 0.02198 0.04626 1.00000
  Te8 Te 0.02198 0.52209 0.04626 1.00000
  Te9 Te 0.39817 0.89792 0.65985 1.00000
  Te10 Te 0.89792 0.39817 0.65985 1.00000
  Te11 Te 0.70504 0.20473 0.29401 1.00000
  Te12 Te 0.20473 0.70504 0.29401 1.00000
  As1 As 0.79152 0.79152 0.33431 1.00000
  As2 As 0.29182 0.29182 0.33260 1.00000
  As3 As 0.70843 0.20822 0.66659 1.00000
  As4 As 0.20822 0.70843 0.66659 1.00000

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