Ba3PBr3

Alexandria ALEX

Alex-ID: agm045497968 · 空间群: I4_132 (#214)

Alexandria Database API

基础信息

化学式

Ba3PBr3

Alex-ID

agm045497968

元素数

位点数

空间群

I4_132 (#214)

晶系

cubic

体积

1,200.54

Å³

晶胞参数 a

11.5967

晶胞参数 b

11.5967

晶胞参数 c

11.5967

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Ba3PBr3

12.00 · 42.9%

4.00 · 14.3%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.0137

eV/atom

形成能

-1.8317

eV/atom

校正后总能量

-116.0759

原始总能量

-116.0759

电子结构

间接带隙

1.7086

直接带隙

1.7086

费米能级态密度

0.0000

总磁矩

-0.0001

μB

其他信息

原型 ID

AB3C3_79_spg214

分解产物

Ba2PBr BaBr2

计算时间

2025-01-21 19:00:08

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: agm045497968).

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 agm045497968
data_agm045497968
_cell_length_a     11.59665
_cell_length_b     11.59665
_cell_length_c     11.59665
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1200.53854
_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 0.49138 0.24138 0.48276 1.00000
  Ba2 Ba 0.01724 0.25862 0.00862 1.00000
  Ba3 Ba 0.00862 0.49138 0.75000 1.00000
  Ba4 Ba 0.75000 0.00862 0.49138 1.00000
  Ba5 Ba 0.24138 0.48276 0.49138 1.00000
  Ba6 Ba 0.00862 0.01724 0.25862 1.00000
  Ba7 Ba 0.48276 0.49138 0.24138 1.00000
  Ba8 Ba 0.75000 0.24138 0.25862 1.00000
  Ba9 Ba 0.25862 0.00862 0.01724 1.00000
  Ba10 Ba 0.24138 0.25862 0.75000 1.00000
  Ba11 Ba 0.25862 0.75000 0.24138 1.00000
  Ba12 Ba 0.49138 0.75000 0.00862 1.00000
  P1 P 0.50000 0.00000 0.25000 1.00000
  P2 P 0.25000 0.50000 0.00000 1.00000
  P3 P 0.25000 0.25000 0.25000 1.00000
  P4 P 0.00000 0.25000 0.50000 1.00000
  Br1 Br 0.00514 0.01028 0.75514 1.00000
  Br2 Br 0.74486 0.75514 0.25000 1.00000
  Br3 Br 0.75514 0.00514 0.01028 1.00000
  Br4 Br 0.25000 0.00514 0.49486 1.00000
  Br5 Br 0.75514 0.25000 0.74486 1.00000
  Br6 Br 0.49486 0.25000 0.00514 1.00000
  Br7 Br 0.25000 0.74486 0.75514 1.00000
  Br8 Br 0.48972 0.49486 0.74486 1.00000
  Br9 Br 0.00514 0.49486 0.25000 1.00000
  Br10 Br 0.49486 0.74486 0.48972 1.00000
  Br11 Br 0.74486 0.48972 0.49486 1.00000
  Br12 Br 0.01028 0.75514 0.00514 1.00000

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