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BaCd6Pd

Alexandria ALEX

Alex-ID: agm005808024 · 空间群: R-3m (#166)

基础信息

化学式
BaCd6Pd
Alex-ID
agm005808024
元素数
3
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
205.48
ų
晶胞参数 a
4.8154
Å
晶胞参数 b
4.8154
Å
晶胞参数 c
10.6032
Å
α 角
76.88
°
β 角
76.88
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
BaCd6Pd
Ba
1.00 · 12.5%
Cd
6.00 · 75.0%
Pd
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0776
eV/atom
形成能
-0.2158
eV/atom
校正后总能量
-14.3836
eV
原始总能量
-14.3836
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1173
eV
费米能级态密度
3.6901
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_668_spg166

分解产物

BaCd9Pd2 Ba3Cd11 Ba(Cd2Pd)2

计算时间

2023-07-25 01:29:32.943786

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: agm005808024).

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 agm005808024
data_agm005808024
_cell_length_a     4.81544
_cell_length_b     4.81544
_cell_length_c     10.60324
_cell_angle_alpha  76.87512
_cell_angle_beta   76.87513
_cell_angle_gamma  60.00000
_cell_volume       205.48250
_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
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.63931 0.63931 0.08208 1.00000
  Cd2 Cd 0.09291 0.09291 0.72126 1.00000
  Cd3 Cd 0.90709 0.90709 0.27874 1.00000
  Cd4 Cd 0.36069 0.36069 0.91792 1.00000
  Cd5 Cd 0.25967 0.25967 0.22098 1.00000
  Cd6 Cd 0.74033 0.74033 0.77902 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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