Ta3(Te4I3)2

Alexandria ALEX

Alex-ID: agm008199722 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ta3(Te4I3)2

Alex-ID

agm008199722

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,412.19

Å³

晶胞参数 a

8.6356

晶胞参数 b

13.8808

晶胞参数 c

12.4311

α 角

108.57

β 角

89.90

γ 角

91.23

组成

元素组成（原子分数）

组成信息

化学式

Ta3(Te4I3)2

6.00 · 17.6%

16.00 · 47.1%

12.00 · 35.3%

能量与稳定性

凸包上方能量

0.0046

eV/atom

形成能

-0.3253

eV/atom

校正后总能量

-151.0438

原始总能量

-151.0438

电子结构

间接带隙

0.1217

直接带隙

0.1489

费米能级态密度

5.2853

总磁矩

0.1793

μB

其他信息

原型 ID

A3B6C8_1_spg2

分解产物

Ta4Te17I4 TaTe2 TaI5

计算时间

2024-11-09 16:35:26.573311

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: agm008199722).

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 agm008199722
data_agm008199722
_cell_length_a     8.63559
_cell_length_b     13.88079
_cell_length_c     12.43110
_cell_angle_alpha  108.56869
_cell_angle_beta   89.90038
_cell_angle_gamma  91.22500
_cell_volume       1412.18660
_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
  Ta1 Ta 0.34608 0.75310 0.50352 1.00000
  Ta2 Ta 0.65392 0.24690 0.49648 1.00000
  Ta3 Ta 0.99942 0.87034 0.00052 1.00000
  Ta4 Ta 0.00058 0.12966 0.99948 1.00000
  Ta5 Ta 0.99917 0.61956 0.99989 1.00000
  Ta6 Ta 0.00083 0.38044 0.00011 1.00000
  Te1 Te 0.77787 0.70565 0.88667 1.00000
  Te2 Te 0.22213 0.29435 0.11333 1.00000
  Te3 Te 0.20709 0.72292 0.87943 1.00000
  Te4 Te 0.79291 0.27708 0.12057 1.00000
  Te5 Te 0.21721 0.77672 0.11587 1.00000
  Te6 Te 0.78279 0.22328 0.88413 1.00000
  Te7 Te 0.96878 0.94378 0.80685 1.00000
  Te8 Te 0.03122 0.05622 0.19315 1.00000
  Te9 Te 0.73917 0.98788 0.96671 1.00000
  Te10 Te 0.26083 0.01212 0.03329 1.00000
  Te11 Te 0.26355 0.49206 0.95628 1.00000
  Te12 Te 0.73645 0.50794 0.04372 1.00000
  Te13 Te 0.02083 0.44350 0.80162 1.00000
  Te14 Te 0.21169 0.21499 0.88126 1.00000
  Te15 Te 0.97917 0.55650 0.19838 1.00000
  Te16 Te 0.78831 0.78501 0.11874 1.00000
  I1 I 0.87386 0.15161 0.59157 1.00000
  I2 I 0.12614 0.84839 0.40843 1.00000
  I3 I 0.42053 0.15320 0.57404 1.00000
  I4 I 0.65645 0.41000 0.69934 1.00000
  I5 I 0.54778 0.65207 0.59376 1.00000
  I6 I 0.45222 0.34793 0.40624 1.00000
  I7 I 0.09845 0.66318 0.58411 1.00000
  I8 I 0.90155 0.33682 0.41589 1.00000
  I9 I 0.34197 0.91754 0.70374 1.00000
  I10 I 0.65803 0.08246 0.29626 1.00000
  I11 I 0.34355 0.59000 0.30066 1.00000
  I12 I 0.57947 0.84680 0.42596 1.00000

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