Te2PdBr6

Alexandria ALEX

Alex-ID: agm005226730 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Te2PdBr6

Alex-ID

agm005226730

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

2,854.48

Å³

晶胞参数 a

9.4608

晶胞参数 b

17.0006

晶胞参数 c

19.9061

α 角

63.07

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

Te2PdBr6

16.00 · 22.2%

8.00 · 11.1%

48.00 · 66.7%

能量与稳定性

凸包上方能量

0.0074

eV/atom

形成能

-0.3540

eV/atom

校正后总能量

-197.5972

原始总能量

-197.5972

电子结构

间接带隙

1.3293

直接带隙

1.3663

费米能级态密度

-0.0176

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_281_spg14

分解产物

TePdBr PdBr2 TeBr4

计算时间

2023-04-28 06:51:20.356049

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: agm005226730).

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 agm005226730
data_agm005226730
_cell_length_a     9.46077
_cell_length_b     17.00061
_cell_length_c     19.90609
_cell_angle_alpha  63.06981
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2854.48010
_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
  Te1 Te 0.64777 0.47968 0.63995 1.00000
  Te2 Te 0.70136 0.66447 0.45010 1.00000
  Te3 Te 0.20136 0.33553 0.04990 1.00000
  Te4 Te 0.29864 0.33553 0.54990 1.00000
  Te5 Te 0.79864 0.66447 0.95010 1.00000
  Te6 Te 0.13600 0.86581 0.64186 1.00000
  Te7 Te 0.14777 0.52032 0.86005 1.00000
  Te8 Te 0.21813 0.89654 0.44961 1.00000
  Te9 Te 0.35223 0.52032 0.36005 1.00000
  Te10 Te 0.78187 0.10346 0.55039 1.00000
  Te11 Te 0.85223 0.47968 0.13995 1.00000
  Te12 Te 0.86400 0.13419 0.35814 1.00000
  Te13 Te 0.28187 0.89654 0.94961 1.00000
  Te14 Te 0.71813 0.10346 0.05039 1.00000
  Te15 Te 0.63600 0.13419 0.85814 1.00000
  Te16 Te 0.36400 0.86581 0.14186 1.00000
  Pd1 Pd 0.83926 0.49873 0.00519 1.00000
  Pd2 Pd 0.16106 0.99562 0.51090 1.00000
  Pd3 Pd 0.33894 0.99562 0.01090 1.00000
  Pd4 Pd 0.16074 0.50127 0.99481 1.00000
  Pd5 Pd 0.66106 0.00438 0.98910 1.00000
  Pd6 Pd 0.33926 0.50127 0.49481 1.00000
  Pd7 Pd 0.66074 0.49873 0.50519 1.00000
  Pd8 Pd 0.83894 0.00438 0.48910 1.00000
  Br1 Br 0.52133 0.13060 0.51402 1.00000
  Br2 Br 0.66794 0.27345 0.87792 1.00000
  Br3 Br 0.10371 0.06055 0.60224 1.00000
  Br4 Br 0.83239 0.63747 0.12665 1.00000
  Br5 Br 0.12406 0.66745 0.90906 1.00000
  Br6 Br 0.89629 0.93945 0.39776 1.00000
  Br7 Br 0.39044 0.86375 0.68725 1.00000
  Br8 Br 0.33206 0.72655 0.12208 1.00000
  Br9 Br 0.16761 0.36253 0.87335 1.00000
  Br10 Br 0.17318 0.14201 0.39575 1.00000
  Br11 Br 0.66761 0.63747 0.62665 1.00000
  Br12 Br 0.87594 0.33255 0.09094 1.00000
  Br13 Br 0.73303 0.73076 0.30847 1.00000
  Br14 Br 0.40958 0.55767 0.82484 1.00000
  Br15 Br 0.10956 0.86375 0.18725 1.00000
  Br16 Br 0.33429 0.51354 0.61563 1.00000
  Br17 Br 0.76879 0.00929 0.18876 1.00000
  Br18 Br 0.33239 0.36253 0.37335 1.00000
  Br19 Br 0.83429 0.48646 0.88437 1.00000
  Br20 Br 0.32682 0.14201 0.89575 1.00000
  Br21 Br 0.16794 0.72655 0.62208 1.00000
  Br22 Br 0.47867 0.86940 0.48598 1.00000
  Br23 Br 0.26879 0.99071 0.31124 1.00000
  Br24 Br 0.60956 0.13625 0.31275 1.00000
  Br25 Br 0.76697 0.73076 0.80847 1.00000
  Br26 Br 0.66571 0.48646 0.38437 1.00000
  Br27 Br 0.96585 0.66032 0.47598 1.00000
  Br28 Br 0.82682 0.85799 0.60425 1.00000
  Br29 Br 0.89044 0.13625 0.81275 1.00000
  Br30 Br 0.53415 0.66032 0.97598 1.00000
  Br31 Br 0.37594 0.66745 0.40906 1.00000
  Br32 Br 0.73121 0.00929 0.68876 1.00000
  Br33 Br 0.23121 0.99071 0.81124 1.00000
  Br34 Br 0.83206 0.27345 0.37792 1.00000
  Br35 Br 0.46585 0.33968 0.02402 1.00000
  Br36 Br 0.09042 0.55767 0.32484 1.00000
  Br37 Br 0.90958 0.44233 0.67516 1.00000
  Br38 Br 0.23303 0.26924 0.19153 1.00000
  Br39 Br 0.60371 0.93945 0.89776 1.00000
  Br40 Br 0.16571 0.51354 0.11563 1.00000
  Br41 Br 0.62406 0.33255 0.59094 1.00000
  Br42 Br 0.67318 0.85799 0.10425 1.00000
  Br43 Br 0.26697 0.26924 0.69153 1.00000
  Br44 Br 0.02133 0.86940 0.98598 1.00000
  Br45 Br 0.39629 0.06055 0.10224 1.00000
  Br46 Br 0.59042 0.44233 0.17516 1.00000
  Br47 Br 0.03415 0.33968 0.52402 1.00000
  Br48 Br 0.97867 0.13060 0.01402 1.00000

获取直接链接