Ba14(P4Pb)3

Alexandria ALEX

Alex-ID: agm007993472 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

Ba14(P4Pb)3

Alex-ID

agm007993472

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

966.25

Å³

晶胞参数 a

9.9019

晶胞参数 b

9.9019

晶胞参数 c

9.9019

α 角

86.71

β 角

86.71

γ 角

86.71

组成

元素组成（原子分数）

组成信息

化学式

Ba14(P4Pb)3

14.00 · 48.3%

12.00 · 41.4%

3.00 · 10.3%

能量与稳定性

凸包上方能量

0.0457

eV/atom

形成能

-0.8740

eV/atom

校正后总能量

-128.3082

原始总能量

-128.3082

电子结构

间接带隙

0.5663

直接带隙

0.7049

费米能级态密度

-0.8240

总磁矩

0.0000

μB

其他信息

原型 ID

A3B12C14_0_spg146

分解产物

BaP Ba3Pb5 Ba5P4

计算时间

2024-06-01 06:10:09.103339

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: agm007993472).

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 agm007993472
data_agm007993472
_cell_length_a     9.90192
_cell_length_b     9.90192
_cell_length_c     9.90192
_cell_angle_alpha  86.71475
_cell_angle_beta   86.71475
_cell_angle_gamma  86.71475
_cell_volume       966.25369
_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 0.41070 0.27715 0.77642 1.00000
  Ba2 Ba 0.77642 0.41070 0.27715 1.00000
  Ba3 Ba 0.27715 0.77642 0.41070 1.00000
  Ba4 Ba 0.00496 0.53263 0.65288 1.00000
  Ba5 Ba 0.65288 0.00496 0.53263 1.00000
  Ba6 Ba 0.53263 0.65288 0.00496 1.00000
  Ba7 Ba 0.16756 0.54163 0.02175 1.00000
  Ba8 Ba 0.02175 0.16756 0.54163 1.00000
  Ba9 Ba 0.54163 0.02175 0.16756 1.00000
  Ba10 Ba 0.76663 0.27365 0.90837 1.00000
  Ba11 Ba 0.90837 0.76663 0.27365 1.00000
  Ba12 Ba 0.27365 0.90837 0.76663 1.00000
  Ba13 Ba 0.18533 0.18533 0.18533 1.00000
  Ba14 Ba 0.39869 0.39869 0.39869 1.00000
  P1 P 0.70269 0.33361 0.58861 1.00000
  P2 P 0.58861 0.70269 0.33361 1.00000
  P3 P 0.33361 0.58861 0.70269 1.00000
  P4 P 0.59097 0.96714 0.85153 1.00000
  P5 P 0.85153 0.59097 0.96714 1.00000
  P6 P 0.96714 0.85153 0.59097 1.00000
  P7 P 0.47033 0.34086 0.08389 1.00000
  P8 P 0.08389 0.47033 0.34086 1.00000
  P9 P 0.34086 0.08389 0.47033 1.00000
  P10 P 0.09617 0.21926 0.85764 1.00000
  P11 P 0.85764 0.09617 0.21926 1.00000
  P12 P 0.21926 0.85764 0.09617 1.00000
  Pb1 Pb 0.99687 0.99687 0.99687 1.00000
  Pb2 Pb 0.82780 0.82780 0.82780 1.00000
  Pb3 Pb 0.60901 0.60901 0.60901 1.00000

获取直接链接