导航

HEAS Data Platform · 材料科学计算数据库

BaHg7Au5

Alexandria ALEX

Alex-ID: agm003679953 · 空间群: Imm2 (#44)

基础信息

化学式
BaHg7Au5
Alex-ID
agm003679953
元素数
3
位点数
13
空间群
Imm2 (#44)
晶系
orthorhombic
体积
305.68
ų
晶胞参数 a
5.6233
Å
晶胞参数 b
7.8923
Å
晶胞参数 c
7.8923
Å
α 角
81.22
°
β 角
69.13
°
γ 角
69.13
°

组成

元素组成(原子分数)
组成信息
化学式
BaHg7Au5
Ba
1.00 · 7.7%
Hg
7.00 · 53.8%
Au
5.00 · 38.5%

能量与稳定性

凸包上方能量
0.1050
eV/atom
形成能
-0.0965
eV/atom
校正后总能量
-22.0910
eV
原始总能量
-22.0910
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
4.6147
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C7_7_spg44

分解产物

BaAu5 Hg

计算时间

2022-04-10 06:07:40.040979

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: agm003679953).

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 agm003679953
data_agm003679953
_cell_length_a     5.62328
_cell_length_b     7.89231
_cell_length_c     7.89231
_cell_angle_alpha  81.21761
_cell_angle_beta   69.12986
_cell_angle_gamma  69.12986
_cell_volume       305.67869
_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 0.99751 0.00249 0.00249 1.00000
  Hg1 Hg 0.64554 0.35446 0.35446 1.00000
  Hg2 Hg 0.35138 0.64862 0.64862 1.00000
  Hg3 Hg 0.99964 0.35634 0.64437 1.00000
  Hg4 Hg 0.99964 0.64437 0.35634 1.00000
  Hg5 Hg 0.27433 0.22567 0.22567 1.00000
  Hg6 Hg 0.50518 0.78008 0.20956 1.00000
  Hg7 Hg 0.50518 0.20956 0.78008 1.00000
  Au1 Au 0.50823 0.98338 0.50164 1.00000
  Au2 Au 0.00674 0.98338 0.50164 1.00000
  Au3 Au 0.50823 0.50164 0.98338 1.00000
  Au4 Au 0.00674 0.50164 0.98338 1.00000
  Au5 Au 0.69166 0.80834 0.80834 1.00000
获取直接链接