导航

HEAS Data Platform · 材料科学计算数据库

Ba2HgPd4Pb

Alexandria ALEX

Alex-ID: agm040312656 · 空间群: R-3m (#166)

基础信息

化学式
Ba2HgPd4Pb
Alex-ID
agm040312656
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
216.03
ų
晶胞参数 a
11.2887
Å
晶胞参数 b
11.2887
Å
晶胞参数 c
11.2887
Å
α 角
24.41
°
β 角
24.41
°
γ 角
24.41
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2HgPd4Pb
Ba
2.00 · 25.0%
Hg
1.00 · 12.5%
Pd
4.00 · 50.0%
Pb
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0227
eV/atom
形成能
-0.4976
eV/atom
校正后总能量
-32.6667
eV
原始总能量
-32.6667
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0122
eV
费米能级态密度
3.4131
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_78_spg166

分解产物

BaPd2Pb BaHg2Pd3 BaPdPb BaPd2

计算时间

2025-04-01 14:59:51

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: agm040312656).

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 agm040312656
data_agm040312656
_cell_length_a     11.28866
_cell_length_b     11.28866
_cell_length_c     11.28866
_cell_angle_alpha  24.41273
_cell_angle_beta   24.41273
_cell_angle_gamma  24.41273
_cell_volume       216.03307
_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 0.24981 0.24981 0.24981 1.00000
  Ba2 Ba 0.75019 0.75019 0.75019 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.65017 0.65017 0.65017 1.00000
  Pd2 Pd 0.15526 0.15526 0.15526 1.00000
  Pd3 Pd 0.84474 0.84474 0.84474 1.00000
  Pd4 Pd 0.34983 0.34983 0.34983 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
获取直接链接