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Ba2In7Au12

Alexandria ALEX

Alex-ID: agm005674348 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式
Ba2In7Au12
Alex-ID
agm005674348
元素数
3
位点数
21
空间群
P-3 (#147)
晶系
trigonal
体积
516.35
ų
晶胞参数 a
5.2864
Å
晶胞参数 b
10.6200
Å
晶胞参数 c
10.6201
Å
α 角
120.00
°
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
Ba2In7Au12
Ba
2.00 · 9.5%
In
7.00 · 33.3%
Au
12.00 · 57.1%

能量与稳定性

凸包上方能量
0.0399
eV/atom
形成能
-0.3154
eV/atom
校正后总能量
-69.1848
eV
原始总能量
-69.1848
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
7.5716
总磁矩
0.0000
μB

其他信息

原型 ID

A2B7C12_5_spg147

分解产物

Ba(InAu)4 InAu BaAu5

计算时间

2023-06-21 07:58:09.257891

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: agm005674348).

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 agm005674348
data_agm005674348
_cell_length_a     5.28641
_cell_length_b     10.62001
_cell_length_c     10.62009
_cell_angle_alpha  119.99928
_cell_angle_beta   89.99837
_cell_angle_gamma  90.00001
_cell_volume       516.35380
_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 0.27753 0.33333 0.66667 1.00000
  Ba2 Ba 0.72247 0.66666 0.33333 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.14685 0.90476 0.27284 1.00000
  In3 In 0.14684 0.36808 0.09524 1.00000
  In4 In 0.14683 0.72715 0.63191 1.00000
  In5 In 0.85315 0.09524 0.72716 1.00000
  In6 In 0.85316 0.63192 0.90476 1.00000
  In7 In 0.85317 0.27285 0.36809 1.00000
  Au1 Au 0.28959 0.60601 0.06755 1.00000
  Au2 Au 0.28959 0.46155 0.39398 1.00000
  Au3 Au 0.28959 0.93244 0.53845 1.00000
  Au4 Au 0.71041 0.39399 0.93245 1.00000
  Au5 Au 0.71041 0.53845 0.60602 1.00000
  Au6 Au 0.71041 0.06756 0.46155 1.00000
  Au7 Au 0.34557 0.15649 0.29069 1.00000
  Au8 Au 0.34555 0.13419 0.84350 1.00000
  Au9 Au 0.34556 0.70931 0.86580 1.00000
  Au10 Au 0.65443 0.84351 0.70931 1.00000
  Au11 Au 0.65445 0.86581 0.15650 1.00000
  Au12 Au 0.65444 0.29069 0.13420 1.00000
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