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Ca2Be3PdAu12

Alexandria ALEX

Alex-ID: agm004502811 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ca2Be3PdAu12
Alex-ID
agm004502811
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
373.44
ų
晶胞参数 a
7.8248
Å
晶胞参数 b
7.8248
Å
晶胞参数 c
7.8248
Å
α 角
64.67
°
β 角
64.67
°
γ 角
64.67
°

组成

元素组成（原子分数）
组成信息
化学式
Ca2Be3PdAu12
Ca
2.00 · 11.1%
Be
3.00 · 16.7%
Pd
1.00 · 5.6%
Au
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.2662
eV/atom
形成能
-0.1193
eV/atom
校正后总能量
-61.8520
eV
原始总能量
-61.8520
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
6.2041
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D12_24_spg166

分解产物

CaAu5 Ca14Au51 CaBe3Au10 BePd

计算时间

2022-06-18 23:54:06.987815

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: agm004502811).

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 agm004502811
data_agm004502811
_cell_length_a     7.82479
_cell_length_b     7.82479
_cell_length_c     7.82479
_cell_angle_alpha  64.67313
_cell_angle_beta   64.67313
_cell_angle_gamma  64.67313
_cell_volume       373.43667
_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 0.60289 0.60289 0.60289 1.00000
  Ca2 Ca 0.39711 0.39711 0.39711 1.00000
  Be1 Be 0.50000 0.00000 0.00000 1.00000
  Be2 Be 0.00000 0.50000 0.00000 1.00000
  Be3 Be 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.33898 0.33898 0.89732 1.00000
  Au2 Au 0.86971 0.86971 0.39022 1.00000
  Au3 Au 0.39022 0.86971 0.86971 1.00000
  Au4 Au 0.89732 0.33898 0.33898 1.00000
  Au5 Au 0.86971 0.39022 0.86971 1.00000
  Au6 Au 0.33898 0.89732 0.33898 1.00000
  Au7 Au 0.66102 0.66102 0.10268 1.00000
  Au8 Au 0.13029 0.13029 0.60978 1.00000
  Au9 Au 0.60978 0.13029 0.13029 1.00000
  Au10 Au 0.10268 0.66102 0.66102 1.00000
  Au11 Au 0.13029 0.60978 0.13029 1.00000
  Au12 Au 0.66102 0.10268 0.66102 1.00000
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