Ba5Sb2PBr

Alexandria ALEX

Alex-ID: agm005178077 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Ba5Sb2PBr

Alex-ID

agm005178077

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

440.51

Å³

晶胞参数 a

5.9217

晶胞参数 b

8.5486

晶胞参数 c

10.1371

α 角

114.94

β 角

106.98

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ba5Sb2PBr

5.00 · 55.6%

2.00 · 22.2%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.1957

eV/atom

形成能

-1.0805

eV/atom

校正后总能量

-34.6659

原始总能量

-34.6659

电子结构

间接带隙

0.0781

直接带隙

0.0781

费米能级态密度

0.5756

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D5_208_spg71

分解产物

Ba8Sb5Br Ba8P5Br Ba2PBr

计算时间

2023-01-17 21:19:59.507998

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: agm005178077).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005178077
data_agm005178077
_cell_length_a     5.92172
_cell_length_b     8.54863
_cell_length_c     10.13707
_cell_angle_alpha  114.93891
_cell_angle_beta   106.98266
_cell_angle_gamma  90.00000
_cell_volume       440.51479
_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 0.64636 0.91668 0.29272 1.00000
  Ba2 Ba 0.35364 0.08332 0.70728 1.00000
  Ba3 Ba 0.35364 0.62396 0.70728 1.00000
  Ba4 Ba 0.64636 0.37604 0.29272 1.00000
  Ba5 Ba 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.20229 0.20229 0.40458 1.00000
  Sb2 Sb 0.79771 0.79771 0.59542 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.00000 0.50000 0.00000 1.00000

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