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Ca6AgPd5

Alexandria ALEX

Alex-ID: agm006096540 · 空间群: Cmmm (#65)

基础信息

化学式
Ca6AgPd5
Alex-ID
agm006096540
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
270.69
ų
晶胞参数 a
5.0201
Å
晶胞参数 b
7.1503
Å
晶胞参数 c
7.9478
Å
α 角
90.00
°
β 角
71.59
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca6AgPd5
Ca
6.00 · 50.0%
Pd
5.00 · 41.7%
Ag
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0076
eV/atom
形成能
-0.6201
eV/atom
校正后总能量
-48.2693
eV
原始总能量
-48.2693
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
3.5494
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

Ca3Pd2 Ca2AgPd2 CaPd

计算时间

2023-08-20 02:45:58.028662

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: agm006096540).

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 agm006096540
data_agm006096540
_cell_length_a     5.02010
_cell_length_b     7.15025
_cell_length_c     7.94782
_cell_angle_alpha  89.99980
_cell_angle_beta   71.58992
_cell_angle_gamma  89.99937
_cell_volume       270.68606
_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 0.82955 0.74619 0.34089 1.00000
  Ca2 Ca 0.82956 0.25381 0.34089 1.00000
  Ca3 Ca 0.50000 0.25850 0.00000 1.00000
  Ca4 Ca 0.50000 0.74150 1.00000 1.00000
  Ca5 Ca 0.17044 0.74619 0.65911 1.00000
  Ca6 Ca 0.17045 0.25381 0.65911 1.00000
  Pd1 Pd 0.66528 0.50000 0.66943 1.00000
  Pd2 Pd 0.33686 0.00000 0.32627 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.66314 1.00000 0.67373 1.00000
  Pd5 Pd 0.33472 0.50000 0.33057 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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