导航

HEAS Data Platform · 材料科学计算数据库

NiHg4Pd

Alexandria ALEX

Alex-ID: agm013465249 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
NiHg4Pd
Alex-ID
agm013465249
元素数
3
位点数
12
空间群
P4/mmm (#123)
晶系
tetragonal
体积
262.29
ų
晶胞参数 a
7.6180
Å
晶胞参数 b
7.6180
Å
晶胞参数 c
7.6180
Å
α 角
128.66
°
β 角
128.66
°
γ 角
75.56
°

组成

元素组成（原子分数）
组成信息
化学式
NiHg4Pd
Ni
2.00 · 16.7%
Hg
8.00 · 66.7%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0732
eV/atom
形成能
0.0209
eV/atom
校正后总能量
-24.5896
eV
原始总能量
-24.5896
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0161
eV
费米能级态密度
5.4891
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_640_spg123

分解产物

Hg2Pd Ni Hg

计算时间

2024-06-24 11:40:17.860940

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: agm013465249).

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 agm013465249
data_agm013465249
_cell_length_a     7.61797
_cell_length_b     7.61797
_cell_length_c     7.61797
_cell_angle_alpha  128.65856
_cell_angle_beta   128.65856
_cell_angle_gamma  75.56060
_cell_volume       262.28907
_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
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.37051 0.37124 0.50000 1.00000
  Hg2 Hg 0.87051 0.37051 0.99927 1.00000
  Hg3 Hg 0.37124 0.87124 0.00073 1.00000
  Hg4 Hg 0.62876 0.12876 0.99927 1.00000
  Hg5 Hg 0.12949 0.62949 0.00073 1.00000
  Hg6 Hg 0.62949 0.62876 0.50000 1.00000
  Hg7 Hg 0.12876 0.12949 0.50000 1.00000
  Hg8 Hg 0.87124 0.87051 0.50000 1.00000
  Pd1 Pd 0.25000 0.25000 0.00000 1.00000
  Pd2 Pd 0.75000 0.75000 0.00000 1.00000
获取直接链接