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Ba2HgRu

Alexandria ALEX

Alex-ID: agm002881161 · 空间群: I-42d (#122)

基础信息

化学式
Ba2HgRu
Alex-ID
agm002881161
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
337.64
ų
晶胞参数 a
11.1680
Å
晶胞参数 b
11.1680
Å
晶胞参数 c
8.3481
Å
α 角
48.02
°
β 角
48.02
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2HgRu
Ru
2.00 · 25.0%
Hg
2.00 · 25.0%
Ba
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.4645
eV/atom
形成能
0.1962
eV/atom
校正后总能量
-25.3949
eV
原始总能量
-25.3949
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
2.6561
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_317_spg122

分解产物

Ba2Hg Ru

计算时间

2016-03-16 21:51:26

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: agm002881161).

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 agm002881161
data_agm002881161
_cell_length_a     11.16805
_cell_length_b     11.16805
_cell_length_c     8.34811
_cell_angle_alpha  48.01799
_cell_angle_beta   48.01799
_cell_angle_gamma  90.00000
_cell_volume       337.63972
_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
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  Ba1 Ba 0.44565 0.12500 0.25000 1.00000
  Ba2 Ba 0.30435 0.62500 0.25000 1.00000
  Ba3 Ba 0.37500 0.55435 0.75000 1.00000
  Ba4 Ba 0.87500 0.69565 0.75000 1.00000
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