导航

HEAS Data Platform · 材料科学计算数据库

Ba2Ag5Pd12

Alexandria ALEX

Alex-ID: agm005678601 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ba2Ag5Pd12
Alex-ID
agm005678601
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
361.45
ų
晶胞参数 a
7.1739
Å
晶胞参数 b
7.1739
Å
晶胞参数 c
7.1739
Å
α 角
82.94
°
β 角
82.94
°
γ 角
82.94
°

组成

元素组成（原子分数）
组成信息
化学式
Ba2Ag5Pd12
Ba
2.00 · 10.5%
Ag
5.00 · 26.3%
Pd
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0484
eV/atom
形成能
-0.1814
eV/atom
校正后总能量
-83.8622
eV
原始总能量
-83.8622
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
20.1879
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_274_spg166

分解产物

Ba3Ag2Pd7 BaPd5 AgPd

计算时间

2023-06-26 02:30:55.252677

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: agm005678601).

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 agm005678601
data_agm005678601
_cell_length_a     7.17392
_cell_length_b     7.17392
_cell_length_c     7.17392
_cell_angle_alpha  82.94392
_cell_angle_beta   82.94392
_cell_angle_gamma  82.94392
_cell_volume       361.45215
_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 0.65454 0.65454 0.65454 1.00000
  Ba2 Ba 0.34546 0.34546 0.34546 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.00000 0.00000 1.00000
  Ag4 Ag 0.90230 0.90230 0.90230 1.00000
  Ag5 Ag 0.09770 0.09770 0.09770 1.00000
  Pd1 Pd 0.29490 0.70510 1.00000 1.00000
  Pd2 Pd 0.70510 1.00000 0.29490 1.00000
  Pd3 Pd 0.00000 0.29490 0.70510 1.00000
  Pd4 Pd 0.70510 0.29490 0.00000 1.00000
  Pd5 Pd 0.29490 0.00000 0.70510 1.00000
  Pd6 Pd 1.00000 0.70510 0.29490 1.00000
  Pd7 Pd 0.34638 0.34638 0.84285 1.00000
  Pd8 Pd 0.34638 0.84285 0.34638 1.00000
  Pd9 Pd 0.84285 0.34638 0.34638 1.00000
  Pd10 Pd 0.65362 0.15715 0.65362 1.00000
  Pd11 Pd 0.65362 0.65362 0.15715 1.00000
  Pd12 Pd 0.15715 0.65362 0.65362 1.00000
获取直接链接