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HgSbPd6

Alexandria ALEX

Alex-ID: agm003768340 · 空间群: P-1 (#2)

基础信息

化学式
HgSbPd6
Alex-ID
agm003768340
元素数
3
位点数
8
空间群
P-1 (#2)
晶系
triclinic
体积
139.46
ų
晶胞参数 a
6.7088
Å
晶胞参数 b
7.6525
Å
晶胞参数 c
5.3497
Å
α 角
44.33
°
β 角
46.73
°
γ 角
58.48
°

组成

元素组成(原子分数)
组成信息
化学式
HgSbPd6
Hg
1.00 · 12.5%
Sb
1.00 · 12.5%
Pd
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.1028
eV/atom
形成能
-0.1690
eV/atom
校正后总能量
-36.9925
eV
原始总能量
-36.9925
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
4.1504
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_227_spg2

分解产物

HgSb2Pd9 HgPd2 SbPd5

计算时间

2022-04-20 06:04:46.714070

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: agm003768340).

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 agm003768340
data_agm003768340
_cell_length_a     6.70884
_cell_length_b     7.65253
_cell_length_c     5.34970
_cell_angle_alpha  44.33211
_cell_angle_beta   46.72948
_cell_angle_gamma  58.47701
_cell_volume       139.46373
_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
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.98030 0.47772 0.78701 1.00000
  Pd2 Pd 0.74500 0.91620 0.77664 1.00000
  Pd3 Pd 0.47730 0.25318 0.33528 1.00000
  Pd4 Pd 0.25500 0.08380 0.22336 1.00000
  Pd5 Pd 0.01970 0.52228 0.21299 1.00000
  Pd6 Pd 0.52270 0.74682 0.66472 1.00000
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