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Cr5Pd7

Alexandria ALEX

Alex-ID: agm010144458 · 空间群: C2/m (#12)

基础信息

化学式
Cr5Pd7
Alex-ID
agm010144458
元素数
2
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
176.87
ų
晶胞参数 a
6.0092
Å
晶胞参数 b
6.0092
Å
晶胞参数 c
11.0029
Å
α 角
77.19
°
β 角
77.19
°
γ 角
27.21
°

组成

元素组成(原子分数)
组成信息
化学式
Cr5Pd7
Cr
5.00 · 41.7%
Pd
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0975
eV/atom
形成能
0.0303
eV/atom
校正后总能量
-84.1035
eV
原始总能量
-84.1035
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
11.3002
总磁矩
3.2441
μB

其他信息

原型 ID

A5B7_632_spg12

分解产物

Cr3Pd5 Cr

计算时间

2024-03-10 13:29:59.601066

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: agm010144458).

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 agm010144458
data_agm010144458
_cell_length_a     6.00918
_cell_length_b     6.00918
_cell_length_c     11.00287
_cell_angle_alpha  77.19009
_cell_angle_beta   77.19009
_cell_angle_gamma  27.20735
_cell_volume       176.86796
_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 0.34872 0.34872 0.40369 1.00000
  Cr2 Cr 0.65128 0.65128 0.59631 1.00000
  Cr3 Cr 0.00131 0.00131 0.25622 1.00000
  Cr4 Cr 0.99869 0.99869 0.74378 1.00000
  Cr5 Cr 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.32552 0.32552 0.65741 1.00000
  Pd2 Pd 0.67448 0.67448 0.34259 1.00000
  Pd3 Pd 0.34330 0.34330 0.16428 1.00000
  Pd4 Pd 0.65670 0.65670 0.83572 1.00000
  Pd5 Pd 0.34156 0.34156 0.91189 1.00000
  Pd6 Pd 0.00000 0.00000 0.50000 1.00000
  Pd7 Pd 0.65844 0.65844 0.08811 1.00000
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