BaAg3

Alexandria ALEX

Alex-ID: agm010165152 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式

BaAg3

Alex-ID

agm010165152

元素数

位点数

空间群

P6_3/mmc (#194)

晶系

hexagonal

体积

604.36

Å³

晶胞参数 a

6.0068

晶胞参数 b

6.0068

晶胞参数 c

19.3410

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

BaAg3

6.00 · 25.0%

18.00 · 75.0%

能量与稳定性

凸包上方能量

0.0551

eV/atom

形成能

-0.1584

eV/atom

校正后总能量

-66.6617

原始总能量

-66.6617

电子结构

间接带隙

0.0000

直接带隙

0.0235

费米能级态密度

11.9611

总磁矩

0.0000

μB

其他信息

原型 ID

AB3_3767_spg12

分解产物

BaAg5 BaAg2

计算时间

2024-05-09 07:54:18.045557

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: agm010165152).

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 agm010165152
data_agm010165152
_cell_length_a     6.00681
_cell_length_b     6.00681
_cell_length_c     19.34098
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       604.36146
_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 0.66667 0.33333 0.53560 1.00000
  Ba2 Ba 0.33333 0.66667 0.03560 1.00000
  Ba3 Ba 0.33333 0.66667 0.46440 1.00000
  Ba4 Ba 0.66667 0.33333 0.96440 1.00000
  Ba5 Ba 0.66667 0.33333 0.75000 1.00000
  Ba6 Ba 0.33333 0.66667 0.25000 1.00000
  Ag1 Ag 0.33199 0.16599 0.12925 1.00000
  Ag2 Ag 0.83401 0.16599 0.12925 1.00000
  Ag3 Ag 0.83401 0.66801 0.12925 1.00000
  Ag4 Ag 0.66801 0.83401 0.62925 1.00000
  Ag5 Ag 0.16599 0.83401 0.62925 1.00000
  Ag6 Ag 0.16599 0.33199 0.62925 1.00000
  Ag7 Ag 0.16599 0.83401 0.87075 1.00000
  Ag8 Ag 0.66801 0.83401 0.87075 1.00000
  Ag9 Ag 0.16599 0.33199 0.87075 1.00000
  Ag10 Ag 0.83401 0.16599 0.37075 1.00000
  Ag11 Ag 0.33199 0.16599 0.37075 1.00000
  Ag12 Ag 0.83401 0.66801 0.37075 1.00000
  Ag13 Ag 0.66667 0.33333 0.25000 1.00000
  Ag14 Ag 0.33333 0.66667 0.75000 1.00000
  Ag15 Ag 0.00000 0.00000 0.25000 1.00000
  Ag16 Ag 0.00000 0.00000 0.75000 1.00000
  Ag17 Ag 0.00000 0.00000 0.00000 1.00000
  Ag18 Ag 0.00000 0.00000 0.50000 1.00000

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