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Ba6Ru7

Alexandria ALEX

Alex-ID: agm005515744 · 空间群: R-3m (#166)

基础信息

化学式
Ba6Ru7
Alex-ID
agm005515744
元素数
2
位点数
13
空间群
R-3m (#166)
晶系
trigonal
体积
361.48
ų
晶胞参数 a
14.6607
Å
晶胞参数 b
14.6607
Å
晶胞参数 c
14.6607
Å
α 角
21.22
°
β 角
21.22
°
γ 角
21.22
°

组成

元素组成(原子分数)
组成信息
化学式
Ba6Ru7
Ru
7.00 · 53.8%
Ba
6.00 · 46.2%

能量与稳定性

凸包上方能量
0.5446
eV/atom
形成能
0.5446
eV/atom
校正后总能量
-69.3881
eV
原始总能量
-69.3880
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
18.4840
总磁矩
0.0018
μB

其他信息

原型 ID

A6B7_16_spg166

分解产物

Ru Ba

计算时间

2023-06-03 11:50:49

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: agm005515744).

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 agm005515744
data_agm005515744
_cell_length_a     14.66075
_cell_length_b     14.66075
_cell_length_c     14.66075
_cell_angle_alpha  21.21629
_cell_angle_beta   21.21629
_cell_angle_gamma  21.21629
_cell_volume       361.47962
_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 0.89368 0.38892 0.38892 1.00000
  Ru2 Ru 0.38892 0.38892 0.89368 1.00000
  Ru3 Ru 0.38892 0.89368 0.38892 1.00000
  Ru4 Ru 0.10632 0.61108 0.61108 1.00000
  Ru5 Ru 0.61108 0.10632 0.61108 1.00000
  Ru6 Ru 0.61108 0.61108 0.10632 1.00000
  Ru7 Ru 0.50000 0.50000 0.50000 1.00000
  Ba1 Ba 0.93178 0.93178 0.93178 1.00000
  Ba2 Ba 0.06822 0.06822 0.06822 1.00000
  Ba3 Ba 0.84731 0.84731 0.84731 1.00000
  Ba4 Ba 0.15269 0.15269 0.15269 1.00000
  Ba5 Ba 0.63037 0.63037 0.63037 1.00000
  Ba6 Ba 0.36963 0.36963 0.36963 1.00000
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