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Cu3Pd16

Alexandria ALEX

Alex-ID: agm008487595 · 空间群: P-1 (#2)

基础信息

化学式
Cu3Pd16
Alex-ID
agm008487595
元素数
2
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
284.24
ų
晶胞参数 a
6.1566
Å
晶胞参数 b
6.1934
Å
晶胞参数 c
8.3179
Å
α 角
107.22
°
β 角
94.52
°
γ 角
107.36
°

组成

元素组成(原子分数)
组成信息
化学式
Cu3Pd16
Cu
3.00 · 15.8%
Pd
16.00 · 84.2%

能量与稳定性

凸包上方能量
0.0148
eV/atom
形成能
-0.0176
eV/atom
校正后总能量
-95.8990
eV
原始总能量
-95.8990
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
39.7698
总磁矩
-0.0040
μB

其他信息

原型 ID

A3B16_8_spg2

分解产物

CuPd3 Pd

计算时间

2024-05-09 14:16:57.153289

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: agm008487595).

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 agm008487595
data_agm008487595
_cell_length_a     6.15659
_cell_length_b     6.19337
_cell_length_c     8.31786
_cell_angle_alpha  107.22172
_cell_angle_beta   94.52356
_cell_angle_gamma  107.35727
_cell_volume       284.24169
_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
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.15576 0.26435 0.29216 1.00000
  Cu3 Cu 0.84424 0.73565 0.70784 1.00000
  Pd1 Pd 0.36080 0.95323 0.34491 1.00000
  Pd2 Pd 0.63920 0.04677 0.65509 1.00000
  Pd3 Pd 0.20564 0.68669 0.55016 1.00000
  Pd4 Pd 0.79436 0.31331 0.44984 1.00000
  Pd5 Pd 0.47930 0.79028 0.86559 1.00000
  Pd6 Pd 0.52070 0.20972 0.13441 1.00000
  Pd7 Pd 0.68634 0.47446 0.91971 1.00000
  Pd8 Pd 0.31366 0.52554 0.08029 1.00000
  Pd9 Pd 0.89716 0.15546 0.97458 1.00000
  Pd10 Pd 0.10284 0.84454 0.02542 1.00000
  Pd11 Pd 0.41867 0.36829 0.60209 1.00000
  Pd12 Pd 0.58133 0.63171 0.39791 1.00000
  Pd13 Pd 0.94624 0.57701 0.23913 1.00000
  Pd14 Pd 0.05376 0.42299 0.76087 1.00000
  Pd15 Pd 0.25758 0.10026 0.80880 1.00000
  Pd16 Pd 0.74242 0.89974 0.19120 1.00000
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