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Ba5Sb2TeP

Alexandria ALEX

Alex-ID: agm005178451 · 空间群: Immm (#71)

基础信息

化学式
Ba5Sb2TeP
Alex-ID
agm005178451
元素数
4
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
412.79
ų
晶胞参数 a
5.6548
Å
晶胞参数 b
8.3884
Å
晶胞参数 c
10.0656
Å
α 角
114.63
°
β 角
106.31
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba5Sb2TeP
Ba
5.00 · 55.6%
Sb
2.00 · 22.2%
Te
1.00 · 11.1%
P
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.2284
eV/atom
形成能
-0.9938
eV/atom
校正后总能量
-35.3541
eV
原始总能量
-35.3541
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
8.0894
总磁矩
-0.0008
μB

其他信息

原型 ID

ABC2D5_208_spg71

分解产物

Ba4Sb2Te BaP

计算时间

2023-01-17 21:18:07.981612

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: agm005178451).

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 agm005178451
data_agm005178451
_cell_length_a     5.65479
_cell_length_b     8.38841
_cell_length_c     10.06556
_cell_angle_alpha  114.62569
_cell_angle_beta   106.31379
_cell_angle_gamma  90.00000
_cell_volume       412.79074
_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 0.63926 0.88589 0.27852 1.00000
  Ba2 Ba 0.36074 0.11411 0.72148 1.00000
  Ba3 Ba 0.36074 0.60737 0.72148 1.00000
  Ba4 Ba 0.63926 0.39263 0.27852 1.00000
  Ba5 Ba 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.19761 0.19761 0.39522 1.00000
  Sb2 Sb 0.80239 0.80239 0.60478 1.00000
  Te1 Te 0.00000 0.50000 0.00000 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
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