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Ba5SrHg6

Alexandria ALEX

Alex-ID: agm006116567 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Ba5SrHg6
Alex-ID
agm006116567
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
437.94
ų
晶胞参数 a
5.9090
Å
晶胞参数 b
8.3625
Å
晶胞参数 c
9.3519
Å
α 角
90.00
°
β 角
71.39
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ba5SrHg6
Sr
1.00 · 8.3%
Ba
5.00 · 41.7%
Hg
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0012
eV/atom
形成能
-0.4939
eV/atom
校正后总能量
-19.3952
eV
原始总能量
-19.3952
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
8.5283
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

Ba2SrHg3 BaHg

计算时间

2023-09-18 20:01:29.673060

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: agm006116567).

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 agm006116567
data_agm006116567
_cell_length_a     5.90896
_cell_length_b     8.36251
_cell_length_c     9.35190
_cell_angle_alpha  90.00036
_cell_angle_beta   71.38575
_cell_angle_gamma  90.00086
_cell_volume       437.93857
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.66749 0.50000 0.66489 1.00000
  Ba2 Ba 0.33420 0.00000 0.33161 1.00000
  Ba3 Ba 0.00000 0.50000 0.00000 1.00000
  Ba4 Ba 0.66580 1.00000 0.66839 1.00000
  Ba5 Ba 0.33251 0.50000 0.33511 1.00000
  Hg1 Hg 0.83527 0.75399 0.32930 1.00000
  Hg2 Hg 0.83529 0.24601 0.32930 1.00000
  Hg3 Hg 0.49994 0.24316 0.00000 1.00000
  Hg4 Hg 0.50006 0.75684 1.00000 1.00000
  Hg5 Hg 0.16471 0.75399 0.67070 1.00000
  Hg6 Hg 0.16473 0.24601 0.67070 1.00000
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