Ba12P17

Alexandria ALEX

Alex-ID: agm006216596 · 空间群: I-43m (#217)

Alexandria Database API

基础信息

化学式

Ba12P17

Alex-ID

agm006216596

元素数

位点数

空间群

I-43m (#217)

晶系

cubic

体积

1,034.57

Å³

晶胞参数 a

11.0355

晶胞参数 b

11.0355

晶胞参数 c

11.0355

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

Ba12P17

17.00 · 58.6%

12.00 · 41.4%

能量与稳定性

凸包上方能量

0.3388

eV/atom

形成能

-0.5875

eV/atom

校正后总能量

-132.0791

原始总能量

-132.0791

电子结构

间接带隙

0.4492

直接带隙

0.4910

费米能级态密度

0.7748

总磁矩

2.8408

μB

其他信息

原型 ID

A12B17_3_spg217

分解产物

BaP2 Ba3P4

计算时间

2023-11-28 07:51:57.260962

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: agm006216596).

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 agm006216596
data_agm006216596
_cell_length_a     11.03554
_cell_length_b     11.03554
_cell_length_c     11.03554
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1034.56918
_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
  P1 P 0.78935 0.26704 0.78935 1.00000
  P2 P 0.52231 0.73296 0.52231 1.00000
  P3 P 0.21065 1.00000 0.47769 1.00000
  P4 P 0.47769 1.00000 0.21065 1.00000
  P5 P 0.21065 0.47769 1.00000 1.00000
  P6 P 0.47769 0.21065 1.00000 1.00000
  P7 P 0.52231 0.52231 0.73296 1.00000
  P8 P 0.78935 0.78935 0.26704 1.00000
  P9 P 1.00000 0.47769 0.21065 1.00000
  P10 P 1.00000 0.21065 0.47769 1.00000
  P11 P 0.26704 0.78935 0.78935 1.00000
  P12 P 0.73296 0.52231 0.52231 1.00000
  P13 P 0.00000 0.34309 0.00000 1.00000
  P14 P 0.65691 0.65691 0.65691 1.00000
  P15 P 0.00000 0.00000 0.34309 1.00000
  P16 P 0.34309 0.00000 0.00000 1.00000
  P17 P 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.25797 0.74919 0.25797 1.00000
  Ba2 Ba 0.50878 0.25081 0.50878 1.00000
  Ba3 Ba 0.74203 0.00000 0.49122 1.00000
  Ba4 Ba 0.49122 0.00000 0.74203 1.00000
  Ba5 Ba 0.74203 0.49122 0.00000 1.00000
  Ba6 Ba 0.49122 0.74203 0.00000 1.00000
  Ba7 Ba 0.50878 0.50878 0.25081 1.00000
  Ba8 Ba 0.25797 0.25797 0.74919 1.00000
  Ba9 Ba 0.00000 0.49122 0.74203 1.00000
  Ba10 Ba 0.00000 0.74203 0.49122 1.00000
  Ba11 Ba 0.74919 0.25797 0.25797 1.00000
  Ba12 Ba 0.25081 0.50878 0.50878 1.00000

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