导航

HEAS Data Platform · 材料科学计算数据库

PdBrCl2

Alexandria ALEX

Alex-ID: agm005697569 · 空间群: Cc (#9)

基础信息

化学式
PdBrCl2
Alex-ID
agm005697569
元素数
3
位点数
8
空间群
Cc (#9)
晶系
monoclinic
体积
207.02
ų
晶胞参数 a
6.2958
Å
晶胞参数 b
6.2958
Å
晶胞参数 c
6.9904
Å
α 角
108.05
°
β 角
108.05
°
γ 角
114.39
°

组成

元素组成(原子分数)
组成信息
化学式
PdBrCl2
Pd
2.00 · 25.0%
Br
2.00 · 25.0%
Cl
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0642
eV/atom
形成能
-0.5867
eV/atom
校正后总能量
-23.4401
eV
原始总能量
-23.4401
eV

电子结构

间接带隙
0.0646
eV
直接带隙
0.0727
eV
费米能级态密度
5.3865
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_8826_spg43

分解产物

Br PdCl2

计算时间

2023-07-11 21:39:00.678564

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: agm005697569).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005697569
data_agm005697569
_cell_length_a     6.29578
_cell_length_b     6.29578
_cell_length_c     6.99044
_cell_angle_alpha  108.04947
_cell_angle_beta   108.04947
_cell_angle_gamma  114.38565
_cell_volume       207.02463
_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
  Pd1 Pd 0.12079 0.44589 0.41978 1.00000
  Pd2 Pd 0.44589 0.12079 0.91978 1.00000
  Br1 Br 0.57091 0.87210 0.64066 1.00000
  Br2 Br 0.87210 0.57091 0.14066 1.00000
  Cl1 Cl 0.27676 0.22947 0.62781 1.00000
  Cl2 Cl 0.67817 0.05363 0.22549 1.00000
  Cl3 Cl 0.22947 0.27676 0.12781 1.00000
  Cl4 Cl 0.05363 0.67817 0.72549 1.00000
获取直接链接