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Ca2Cu5SnPd2

Alexandria ALEX

Alex-ID: agm005137221 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Ca2Cu5SnPd2
Alex-ID
agm005137221
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
352.57
ų
晶胞参数 a
3.9831
Å
晶胞参数 b
9.4084
Å
晶胞参数 c
9.4084
Å
α 角
90.00
°
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
Ca2Cu5SnPd2
Ca
4.00 · 20.0%
Cu
10.00 · 50.0%
Sn
2.00 · 10.0%
Pd
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1891
eV/atom
形成能
-0.2041
eV/atom
校正后总能量
-82.4665
eV
原始总能量
-82.4665
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0534
eV
费米能级态密度
3.9482
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_48_spg127

分解产物

Ca2SnPd2 Cu

计算时间

2022-07-14 16:49:12.108061

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: agm005137221).

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 agm005137221
data_agm005137221
_cell_length_a     3.98306
_cell_length_b     9.40836
_cell_length_c     9.40836
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       352.56901
_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 0.67577 0.17577 1.00000
  Ca2 Ca 0.00000 0.32423 0.82423 1.00000
  Ca3 Ca 0.00000 0.17577 0.32423 1.00000
  Ca4 Ca 0.00000 0.82423 0.67577 1.00000
  Cu1 Cu 0.50000 0.20589 0.06025 1.00000
  Cu2 Cu 0.50000 0.79411 0.93975 1.00000
  Cu3 Cu 0.50000 0.06025 0.79411 1.00000
  Cu4 Cu 0.50000 0.70589 0.43975 1.00000
  Cu5 Cu 0.50000 0.93975 0.20589 1.00000
  Cu6 Cu 0.50000 0.29411 0.56025 1.00000
  Cu7 Cu 0.50000 0.56025 0.70589 1.00000
  Cu8 Cu 0.50000 0.43975 0.29411 1.00000
  Cu9 Cu 0.50000 0.50000 0.00000 1.00000
  Cu10 Cu 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.12075 0.62075 1.00000
  Pd2 Pd 0.00000 0.87925 0.37925 1.00000
  Pd3 Pd 0.00000 0.62075 0.87925 1.00000
  Pd4 Pd 0.00000 0.37925 0.12075 1.00000
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