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BaMg3Hg2

Alexandria ALEX

Alex-ID: agm077907856 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式
BaMg3Hg2
Alex-ID
agm077907856
元素数
3
位点数
18
空间群
P6/mmm (#191)
晶系
hexagonal
体积
495.66
ų
晶胞参数 a
10.8973
Å
晶胞参数 b
10.8973
Å
晶胞参数 c
4.8197
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
BaMg3Hg2
Ba
3.00 · 16.7%
Mg
9.00 · 50.0%
Hg
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0085
eV/atom
形成能
-0.2918
eV/atom
校正后总能量
-27.5377
eV
原始总能量
-27.5377
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
11.2823
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_54_spg191

分解产物

Ba(MgHg)2 Ba(Mg2Hg)2

计算时间

2025-01-09 17:42:51

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: agm077907856).

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 agm077907856
data_agm077907856
_cell_length_a     10.89728
_cell_length_b     10.89728
_cell_length_c     4.81967
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       495.65976
_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 0.33333 0.66667 0.00000 1.00000
  Ba2 Ba 0.66667 0.33333 0.00000 1.00000
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.29913 0.00000 1.00000
  Mg2 Mg 0.00000 0.70087 0.00000 1.00000
  Mg3 Mg 0.70087 0.00000 0.00000 1.00000
  Mg4 Mg 0.29913 0.00000 0.00000 1.00000
  Mg5 Mg 0.70087 0.70087 0.00000 1.00000
  Mg6 Mg 0.29913 0.29913 0.00000 1.00000
  Mg7 Mg 0.00000 0.50000 0.50000 1.00000
  Mg8 Mg 0.50000 0.00000 0.50000 1.00000
  Mg9 Mg 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.19185 0.38370 0.50000 1.00000
  Hg2 Hg 0.80815 0.61630 0.50000 1.00000
  Hg3 Hg 0.80815 0.19185 0.50000 1.00000
  Hg4 Hg 0.19185 0.80815 0.50000 1.00000
  Hg5 Hg 0.61630 0.80815 0.50000 1.00000
  Hg6 Hg 0.38370 0.19185 0.50000 1.00000
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