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La4PdCCl2

Alexandria ALEX

Alex-ID: agm004861908 · 空间群: P2/m (#10)

基础信息

化学式
La4PdCCl2
Alex-ID
agm004861908
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
207.34
ų
晶胞参数 a
4.0096
Å
晶胞参数 b
7.3781
Å
晶胞参数 c
7.3264
Å
α 角
73.07
°
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
La4PdCCl2
La
4.00 · 50.0%
Pd
1.00 · 12.5%
C
1.00 · 12.5%
Cl
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1203
eV/atom
形成能
-1.1939
eV/atom
校正后总能量
-46.1856
eV
原始总能量
-46.1856
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0146
eV
费米能级态密度
6.5532
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

La7Pd3 La4C2Cl5 LaPd La2C2Cl

计算时间

2022-07-13 11:42:26.967662

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: agm004861908).

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 agm004861908
data_agm004861908
_cell_length_a     4.00958
_cell_length_b     7.37807
_cell_length_c     7.32644
_cell_angle_alpha  73.06869
_cell_angle_beta   89.99974
_cell_angle_gamma  89.99970
_cell_volume       207.34320
_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
  La1 La 0.00000 0.71951 0.72604 1.00000
  La2 La 1.00000 0.28049 0.27396 1.00000
  La3 La 0.50000 0.70402 0.28964 1.00000
  La4 La 0.50000 0.29598 0.71036 1.00000
  Pd1 Pd 0.50000 0.50000 1.00000 1.00000
  C1 C 0.00000 0.49999 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 1.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
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