Ba6Ag3Hg

Alexandria ALEX

Alex-ID: agm005990093 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Ba6Ag3Hg

Alex-ID

agm005990093

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

889.41

Å³

晶胞参数 a

4.7437

晶胞参数 b

12.9911

晶胞参数 c

15.4989

α 角

111.38

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ba6Ag3Hg

12.00 · 60.0%

6.00 · 30.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.0488

eV/atom

形成能

-0.2229

eV/atom

校正后总能量

-45.3598

原始总能量

-45.3598

电子结构

间接带隙

0.0000

直接带隙

0.0073

费米能级态密度

17.9890

总磁矩

0.0002

μB

其他信息

原型 ID

AB3C6_323_spg11

分解产物

Ba3Ag2 Ba2Hg BaAg

计算时间

2023-09-06 21:42:24

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: agm005990093).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005990093
data_agm005990093
_cell_length_a     4.74367
_cell_length_b     12.99106
_cell_length_c     15.49889
_cell_angle_alpha  111.37832
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       889.40504
_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 0.75000 0.48136 0.61015 1.00000
  Ba2 Ba 0.25000 0.51864 0.38985 1.00000
  Ba3 Ba 0.75000 0.84133 0.09542 1.00000
  Ba4 Ba 0.25000 0.15867 0.90458 1.00000
  Ba5 Ba 0.75000 0.43680 0.09698 1.00000
  Ba6 Ba 0.25000 0.56320 0.90302 1.00000
  Ba7 Ba 0.75000 0.75354 0.31940 1.00000
  Ba8 Ba 0.25000 0.24646 0.68060 1.00000
  Ba9 Ba 0.75000 0.10745 0.42537 1.00000
  Ba10 Ba 0.25000 0.89255 0.57463 1.00000
  Ba11 Ba 0.75000 0.83739 0.80088 1.00000
  Ba12 Ba 0.25000 0.16261 0.19912 1.00000
  Ag1 Ag 0.75000 0.34694 0.85340 1.00000
  Ag2 Ag 0.25000 0.65306 0.14660 1.00000
  Ag3 Ag 0.75000 0.69147 0.53026 1.00000
  Ag4 Ag 0.25000 0.30853 0.46974 1.00000
  Ag5 Ag 0.75000 0.06957 0.02445 1.00000
  Ag6 Ag 0.25000 0.93043 0.97555 1.00000
  Hg1 Hg 0.75000 0.07119 0.72141 1.00000
  Hg2 Hg 0.25000 0.92881 0.27859 1.00000

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