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CrNi23Pd6

Alexandria ALEX

Alex-ID: agm006092902 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式
CrNi23Pd6
Alex-ID
agm006092902
元素数
3
位点数
30
空间群
Fm-3m (#225)
晶系
cubic
体积
366.31
ų
晶胞参数 a
8.0314
Å
晶胞参数 b
8.0314
Å
晶胞参数 c
8.0314
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
CrNi23Pd6
Cr
1.00 · 3.3%
Ni
23.00 · 76.7%
Pd
6.00 · 20.0%

能量与稳定性

凸包上方能量
0.1274
eV/atom
形成能
0.1141
eV/atom
校正后总能量
-170.3863
eV
原始总能量
-170.3862
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
52.8695
总磁矩
17.4882
μB

其他信息

原型 ID

AB6C23_3_spg139

分解产物

CrPd6 Ni

计算时间

2023-08-07 09:38:02.000154

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: agm006092902).

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 agm006092902
data_agm006092902
_cell_length_a     8.03135
_cell_length_b     8.03135
_cell_length_c     8.03135
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       366.31166
_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
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.63437 0.12188 0.12188 1.00000
  Ni2 Ni 0.36563 0.87812 0.87812 1.00000
  Ni3 Ni 0.12188 0.12188 0.63437 1.00000
  Ni4 Ni 0.12188 0.12188 0.12188 1.00000
  Ni5 Ni 0.87812 0.87812 0.36563 1.00000
  Ni6 Ni 0.87812 0.87812 0.87812 1.00000
  Ni7 Ni 0.12188 0.63437 0.12188 1.00000
  Ni8 Ni 0.87812 0.36563 0.87812 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
  Ni10 Ni 0.00000 0.00000 0.50000 1.00000
  Ni11 Ni 0.50000 0.00000 0.00000 1.00000
  Ni12 Ni 0.00000 0.50000 0.50000 1.00000
  Ni13 Ni 0.50000 0.00000 0.50000 1.00000
  Ni14 Ni 0.00000 0.50000 0.00000 1.00000
  Ni15 Ni 0.00413 0.33196 0.33196 1.00000
  Ni16 Ni 0.99587 0.66804 0.66804 1.00000
  Ni17 Ni 0.33196 0.33196 0.00413 1.00000
  Ni18 Ni 0.33196 0.33196 0.33196 1.00000
  Ni19 Ni 0.66804 0.66804 0.99587 1.00000
  Ni20 Ni 0.66804 0.66804 0.66804 1.00000
  Ni21 Ni 0.33196 0.00413 0.33196 1.00000
  Ni22 Ni 0.66804 0.99587 0.66804 1.00000
  Ni23 Ni 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.72438 0.72438 0.27562 1.00000
  Pd2 Pd 0.27562 0.27562 0.72438 1.00000
  Pd3 Pd 0.72438 0.27562 0.27562 1.00000
  Pd4 Pd 0.27562 0.72438 0.72438 1.00000
  Pd5 Pd 0.72438 0.27562 0.72438 1.00000
  Pd6 Pd 0.27562 0.72438 0.27562 1.00000
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