Tc(PdCl3)3

Alexandria ALEX

Alex-ID: agm006010673 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Tc(PdCl3)3

Alex-ID

agm006010673

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

678.21

Å³

晶胞参数 a

6.7322

晶胞参数 b

10.0237

晶胞参数 c

11.2443

α 角

78.78

β 角

72.58

γ 角

70.38

组成

元素组成（原子分数）

组成信息

化学式

Tc(PdCl3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.1245

eV/atom

形成能

-0.8322

eV/atom

校正后总能量

-96.0962

原始总能量

-96.0962

电子结构

间接带隙

0.0478

直接带隙

0.0570

费米能级态密度

7.1201

总磁矩

3.9932

μB

其他信息

原型 ID

AB3C9_210_spg9

分解产物

PdCl2 TcCl3

计算时间

2023-08-09 09:15:23.683382

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: agm006010673).

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 agm006010673
data_agm006010673
_cell_length_a     6.73223
_cell_length_b     10.02373
_cell_length_c     11.24434
_cell_angle_alpha  78.78027
_cell_angle_beta   72.58079
_cell_angle_gamma  70.37793
_cell_volume       678.20541
_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
  Tc1 Tc 0.96324 0.47396 0.00409 1.00000
  Tc2 Tc 0.55870 0.97396 0.50409 1.00000
  Pd1 Pd 0.75983 0.56920 0.74207 1.00000
  Pd2 Pd 0.92891 0.06920 0.24207 1.00000
  Pd3 Pd 0.93336 0.04012 0.73845 1.00000
  Pd4 Pd 0.28807 0.54012 0.23845 1.00000
  Pd5 Pd 0.52952 0.26097 0.76123 1.00000
  Pd6 Pd 0.44828 0.76097 0.26123 1.00000
  Cl1 Cl 0.54708 0.15198 0.32351 1.00000
  Cl2 Cl 0.97743 0.65198 0.82351 1.00000
  Cl3 Cl 0.33780 0.36739 0.94786 1.00000
  Cl4 Cl 0.34696 0.86739 0.44786 1.00000
  Cl5 Cl 0.22981 0.12317 0.61845 1.00000
  Cl6 Cl 0.02856 0.62317 0.11845 1.00000
  Cl7 Cl 0.56479 0.61879 0.06941 1.00000
  Cl8 Cl 0.74702 0.11879 0.56941 1.00000
  Cl9 Cl 0.88893 0.85507 0.36200 1.00000
  Cl10 Cl 0.89400 0.35507 0.86200 1.00000
  Cl11 Cl 0.57482 0.80756 0.68252 1.00000
  Cl12 Cl 0.93510 0.30756 0.18252 1.00000
  Cl13 Cl 0.51051 0.53197 0.36466 1.00000
  Cl14 Cl 0.59287 0.03197 0.86466 1.00000
  Cl15 Cl 0.55823 0.48161 0.65630 1.00000
  Cl16 Cl 0.30386 0.98161 0.15630 1.00000
  Cl17 Cl 0.07782 0.97571 0.90730 1.00000
  Cl18 Cl 0.03917 0.47571 0.40731 1.00000

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