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Ca4Pd7Pb6

Alexandria ALEX

Alex-ID: agm016269727 · 空间群: Im-3m (#229)

Alexandria Database API

基础信息

化学式
Ca4Pd7Pb6
Alex-ID
agm016269727
元素数
3
位点数
17
空间群
Im-3m (#229)
晶系
cubic
体积
384.10
ų
晶胞参数 a
7.9315
Å
晶胞参数 b
7.9315
Å
晶胞参数 c
7.9315
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Ca4Pd7Pb6
Ca
4.00 · 23.5%
Pd
7.00 · 41.2%
Pb
6.00 · 35.3%

能量与稳定性

凸包上方能量
0.0034
eV/atom
形成能
-0.5295
eV/atom
校正后总能量
-75.6102
eV
原始总能量
-75.6102
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.8901
总磁矩
0.0000
μB

其他信息

原型 ID

A4B6C7_1_spg229

分解产物

Ca2Pd3Pb5 CaPd3Pb2 CaPdPb

计算时间

2025-01-02 05:32:03

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: agm016269727).

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 agm016269727
data_agm016269727
_cell_length_a     7.93150
_cell_length_b     7.93150
_cell_length_c     7.93150
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       384.10006
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Ca3 Ca 0.50000 0.00000 0.00000 1.00000
  Ca4 Ca 0.00000 0.50000 0.00000 1.00000
  Pd1 Pd 0.50000 0.25000 0.75000 1.00000
  Pd2 Pd 0.75000 0.50000 0.25000 1.00000
  Pd3 Pd 0.75000 0.25000 0.50000 1.00000
  Pd4 Pd 0.25000 0.50000 0.75000 1.00000
  Pd5 Pd 0.50000 0.75000 0.25000 1.00000
  Pd6 Pd 0.25000 0.75000 0.50000 1.00000
  Pd7 Pd 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.68455 0.68455 1.00000
  Pb2 Pb 0.68455 0.00000 0.68455 1.00000
  Pb3 Pb 0.31545 0.31545 0.00000 1.00000
  Pb4 Pb 0.00000 0.31545 0.31545 1.00000
  Pb5 Pb 0.31545 0.00000 0.31545 1.00000
  Pb6 Pb 0.68455 0.68455 0.00000 1.00000
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