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Ba3Ca7Bi2

Alexandria ALEX

Alex-ID: agm101096471 · 空间群: R-3m (#166)

基础信息

化学式
Ba3Ca7Bi2
Alex-ID
agm101096471
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
553.18
ų
晶胞参数 a
11.9170
Å
晶胞参数 b
11.9170
Å
晶胞参数 c
11.9170
Å
α 角
37.15
°
β 角
37.15
°
γ 角
37.15
°

组成

元素组成(原子分数)
组成信息
化学式
Ba3Ca7Bi2
Ba
3.00 · 25.0%
Ca
7.00 · 58.3%
Bi
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1065
eV/atom
形成能
-0.3147
eV/atom
校正后总能量
-31.3211
eV
原始总能量
-31.3211
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
10.8426
总磁矩
0.0001
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

BaCaBi Ba Ca

计算时间

2025-05-15 17:07:10

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: agm101096471).

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 agm101096471
data_agm101096471
_cell_length_a     11.91695
_cell_length_b     11.91695
_cell_length_c     11.91695
_cell_angle_alpha  37.15027
_cell_angle_beta   37.15027
_cell_angle_gamma  37.15027
_cell_volume       553.18402
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.85481 0.85481 0.85481 1.00000
  Ba3 Ba 0.14519 0.14519 0.14519 1.00000
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.42843 0.42843 0.93099 1.00000
  Ca3 Ca 0.93099 0.42843 0.42843 1.00000
  Ca4 Ca 0.42843 0.93099 0.42843 1.00000
  Ca5 Ca 0.57157 0.57157 0.06901 1.00000
  Ca6 Ca 0.57157 0.06901 0.57157 1.00000
  Ca7 Ca 0.06901 0.57157 0.57157 1.00000
  Bi1 Bi 0.66628 0.66628 0.66628 1.00000
  Bi2 Bi 0.33372 0.33372 0.33372 1.00000
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