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Ca4Si9Pd7

Alexandria ALEX

Alex-ID: agm008596180 · 空间群: C2 (#5)

基础信息

化学式
Ca4Si9Pd7
Alex-ID
agm008596180
元素数
3
位点数
20
空间群
C2 (#5)
晶系
monoclinic
体积
354.49
ų
晶胞参数 a
8.3753
Å
晶胞参数 b
8.3753
Å
晶胞参数 c
5.8137
Å
α 角
70.61
°
β 角
70.61
°
γ 角
94.58
°

组成

元素组成(原子分数)
组成信息
化学式
Ca4Si9Pd7
Ca
4.00 · 20.0%
Si
9.00 · 45.0%
Pd
7.00 · 35.0%

能量与稳定性

凸包上方能量
0.0393
eV/atom
形成能
-0.6880
eV/atom
校正后总能量
-106.9260
eV
原始总能量
-106.9260
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1109
eV
费米能级态密度
7.3458
总磁矩
0.0000
μB

其他信息

原型 ID

A4B7C9_4_spg5

分解产物

Ca2Si3Pd Ca(SiPd)2 Si

计算时间

2024-03-18 06:11:31.958218

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: agm008596180).

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 agm008596180
data_agm008596180
_cell_length_a     8.37531
_cell_length_b     8.37531
_cell_length_c     5.81365
_cell_angle_alpha  70.61120
_cell_angle_beta   70.61120
_cell_angle_gamma  94.57772
_cell_volume       354.48900
_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 0.62746 0.88691 0.99442 1.00000
  Ca2 Ca 0.36082 0.10389 0.51008 1.00000
  Ca3 Ca 0.11309 0.37254 0.00558 1.00000
  Ca4 Ca 0.89611 0.63918 0.48992 1.00000
  Si1 Si 0.46150 0.22796 0.90452 1.00000
  Si2 Si 0.53177 0.74923 0.61593 1.00000
  Si3 Si 0.77204 0.53850 0.09548 1.00000
  Si4 Si 0.25077 0.46823 0.38407 1.00000
  Si5 Si 0.99795 0.00205 0.50000 1.00000
  Si6 Si 0.98213 0.01787 0.00000 1.00000
  Si7 Si 0.72352 0.27648 0.50000 1.00000
  Si8 Si 0.72934 0.27066 0.00000 1.00000
  Si9 Si 0.27610 0.72390 0.00000 1.00000
  Pd1 Pd 0.22772 0.97904 0.12251 1.00000
  Pd2 Pd 0.74138 0.02431 0.37601 1.00000
  Pd3 Pd 0.02096 0.77228 0.87749 1.00000
  Pd4 Pd 0.97569 0.25862 0.62399 1.00000
  Pd5 Pd 0.51126 0.48874 0.00000 1.00000
  Pd6 Pd 0.51517 0.48483 0.50000 1.00000
  Pd7 Pd 0.28522 0.71478 0.50000 1.00000
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