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Ba3(CaSb2)2

Alexandria ALEX

Alex-ID: agm005687748 · 空间群: C2/m (#12)

基础信息

化学式
Ba3(CaSb2)2
Alex-ID
agm005687748
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
355.79
ų
晶胞参数 a
5.2451
Å
晶胞参数 b
7.8316
Å
晶胞参数 c
9.5360
Å
α 角
108.38
°
β 角
105.96
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba3(CaSb2)2
Ba
3.00 · 33.3%
Ca
2.00 · 22.2%
Sb
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0608
eV/atom
形成能
-0.9853
eV/atom
校正后总能量
-35.1296
eV
原始总能量
-35.1296
eV

电子结构

间接带隙
0.0713
eV
直接带隙
0.0723
eV
费米能级态密度
4.3860
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_37_spg12

分解产物

Ba2Ca3Sb4 Ba5Sb4

计算时间

2023-06-26 18:42:12.931821

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: agm005687748).

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 agm005687748
data_agm005687748
_cell_length_a     5.24507
_cell_length_b     7.83165
_cell_length_c     9.53604
_cell_angle_alpha  108.37759
_cell_angle_beta   105.96064
_cell_angle_gamma  89.99810
_cell_volume       355.79278
_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 0.13851 0.56604 0.27676 1.00000
  Ba2 Ba 0.86149 0.43396 0.72324 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.67073 0.99858 0.34133 1.00000
  Ca2 Ca 0.32927 0.00142 0.65867 1.00000
  Sb1 Sb 0.50201 0.68730 0.00404 1.00000
  Sb2 Sb 0.21307 0.21298 0.42605 1.00000
  Sb3 Sb 0.49799 0.31270 0.99596 1.00000
  Sb4 Sb 0.78693 0.78702 0.57395 1.00000
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