Ta3(Se4Cl3)2

Alexandria ALEX

Alex-ID: agm008199702 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ta3(Se4Cl3)2

Alex-ID

agm008199702

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,102.22

Å³

晶胞参数 a

8.1239

晶胞参数 b

11.1092

晶胞参数 c

12.9643

α 角

70.41

β 角

89.41

γ 角

90.06

组成

元素组成（原子分数）

组成信息

化学式

Ta3(Se4Cl3)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

0.0000

eV/atom

形成能

-1.0814

eV/atom

校正后总能量

-178.7808

原始总能量

-178.7808

电子结构

间接带隙

0.4243

直接带隙

0.4978

费米能级态密度

0.7225

总磁矩

0.0000

μB

其他信息

原型 ID

A3B6C8_1_spg2

分解产物

TaSe3 Se TaCl5

计算时间

2024-12-21 02:20:22

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: agm008199702).

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 agm008199702
data_agm008199702
_cell_length_a     8.12392
_cell_length_b     11.10920
_cell_length_c     12.96435
_cell_angle_alpha  70.40752
_cell_angle_beta   89.41250
_cell_angle_gamma  90.05761
_cell_volume       1102.22219
_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 0.34132 0.50207 0.24749 1.00000
  Ta2 Ta 0.65868 0.49793 0.75251 1.00000
  Ta3 Ta 0.99962 0.00039 0.12434 1.00000
  Ta4 Ta 0.00038 0.99961 0.87566 1.00000
  Ta5 Ta 0.99967 0.00015 0.37612 1.00000
  Ta6 Ta 0.00033 0.99985 0.62388 1.00000
  Se1 Se 0.78010 0.88897 0.29158 1.00000
  Se2 Se 0.21990 0.11103 0.70842 1.00000
  Se3 Se 0.21211 0.88450 0.27372 1.00000
  Se4 Se 0.78789 0.11550 0.72628 1.00000
  Se5 Se 0.21623 0.11341 0.22435 1.00000
  Se6 Se 0.78377 0.88659 0.77565 1.00000
  Se7 Se 0.96542 0.79743 0.05903 1.00000
  Se8 Se 0.03458 0.20257 0.94097 1.00000
  Se9 Se 0.74835 0.94813 0.01600 1.00000
  Se10 Se 0.25165 0.05187 0.98400 1.00000
  Se11 Se 0.25011 0.94442 0.51372 1.00000
  Se12 Se 0.74989 0.05558 0.48628 1.00000
  Se13 Se 0.02763 0.79665 0.55837 1.00000
  Se14 Se 0.21535 0.88498 0.78954 1.00000
  Se15 Se 0.97237 0.20335 0.44163 1.00000
  Se16 Se 0.78465 0.11502 0.21046 1.00000
  Cl1 Cl 0.86511 0.58887 0.83516 1.00000
  Cl2 Cl 0.13489 0.41113 0.16484 1.00000
  Cl3 Cl 0.45217 0.58156 0.83496 1.00000
  Cl4 Cl 0.66366 0.68873 0.59599 1.00000
  Cl5 Cl 0.53639 0.59329 0.33059 1.00000
  Cl6 Cl 0.46361 0.40671 0.66941 1.00000
  Cl7 Cl 0.12461 0.58549 0.33013 1.00000
  Cl8 Cl 0.87539 0.41451 0.66987 1.00000
  Cl9 Cl 0.33313 0.69218 0.09079 1.00000
  Cl10 Cl 0.66687 0.30782 0.90921 1.00000
  Cl11 Cl 0.33634 0.31127 0.40401 1.00000
  Cl12 Cl 0.54783 0.41845 0.16504 1.00000

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