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Ba8P3Br4Cl

Alexandria ALEX

Alex-ID: agm004715744 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ba8P3Br4Cl
Alex-ID
agm004715744
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
594.24
ų
晶胞参数 a
9.3515
Å
晶胞参数 b
9.5240
Å
晶胞参数 c
9.3515
Å
α 角
119.40
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ba8P3Br4Cl
Ba
8.00 · 50.0%
P
3.00 · 18.8%
Br
4.00 · 25.0%
Cl
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0127
eV/atom
形成能
-1.6483
eV/atom
校正后总能量
-65.9302
eV
原始总能量
-65.9302
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0198
eV
费米能级态密度
6.5675
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Ba2PBr BaBrCl Ba

计算时间

2023-02-05 03:28:10.454663

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: agm004715744).

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 agm004715744
data_agm004715744
_cell_length_a     9.35147
_cell_length_b     9.52404
_cell_length_c     9.35154
_cell_angle_alpha  119.39851
_cell_angle_beta   119.99973
_cell_angle_gamma  90.00000
_cell_volume       594.23714
_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 0.24668 0.72018 0.97346 1.00000
  Ba2 Ba 0.24675 0.72027 0.49350 1.00000
  Ba3 Ba 0.26052 0.28153 0.52103 1.00000
  Ba4 Ba 0.72678 0.72018 0.97346 1.00000
  Ba5 Ba 0.27322 0.27982 0.02654 1.00000
  Ba6 Ba 0.73948 0.71847 0.47897 1.00000
  Ba7 Ba 0.75325 0.27973 0.50650 1.00000
  Ba8 Ba 0.75332 0.27982 0.02654 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  P3 P 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.00000 0.50000 0.00000 1.00000
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