Ba14(InP4)3

Alexandria ALEX

Alex-ID: agm007993440 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

Ba14(InP4)3

Alex-ID

agm007993440

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

960.86

Å³

晶胞参数 a

9.8877

晶胞参数 b

9.8877

晶胞参数 c

9.8877

α 角

86.29

β 角

86.29

γ 角

86.29

组成

元素组成（原子分数）

组成信息

化学式

Ba14(InP4)3

14.00 · 48.3%

3.00 · 10.3%

12.00 · 41.4%

能量与稳定性

凸包上方能量

0.0259

eV/atom

形成能

-0.9045

eV/atom

校正后总能量

-126.3753

原始总能量

-126.3753

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.4312

总磁矩

-0.0004

μB

其他信息

原型 ID

A3B12C14_0_spg146

分解产物

Ba3InP3 Ba5P4 BaIn2

计算时间

2024-10-16 00:46:07.713685

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: agm007993440).

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 agm007993440
data_agm007993440
_cell_length_a     9.88765
_cell_length_b     9.88765
_cell_length_c     9.88765
_cell_angle_alpha  86.29318
_cell_angle_beta   86.29318
_cell_angle_gamma  86.29318
_cell_volume       960.85537
_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 0.72648 0.58664 0.22146 1.00000
  Ba2 Ba 0.58664 0.22146 0.72648 1.00000
  Ba3 Ba 0.22146 0.72648 0.58664 1.00000
  Ba4 Ba 0.46686 0.00429 0.34340 1.00000
  Ba5 Ba 0.00429 0.34340 0.46686 1.00000
  Ba6 Ba 0.34340 0.46686 0.00429 1.00000
  Ba7 Ba 0.45334 0.83663 0.97785 1.00000
  Ba8 Ba 0.83663 0.97785 0.45334 1.00000
  Ba9 Ba 0.97785 0.45334 0.83663 1.00000
  Ba10 Ba 0.72651 0.22903 0.08654 1.00000
  Ba11 Ba 0.22903 0.08654 0.72651 1.00000
  Ba12 Ba 0.08654 0.72651 0.22903 1.00000
  Ba13 Ba 0.81747 0.81747 0.81747 1.00000
  Ba14 Ba 0.61104 0.61104 0.61104 1.00000
  In1 In 0.00014 0.00014 0.00014 1.00000
  In2 In 0.16522 0.16522 0.16522 1.00000
  In3 In 0.41888 0.41888 0.41888 1.00000
  P1 P 0.65324 0.29103 0.40519 1.00000
  P2 P 0.29103 0.40519 0.65324 1.00000
  P3 P 0.40519 0.65324 0.29103 1.00000
  P4 P 0.03198 0.40280 0.15090 1.00000
  P5 P 0.40280 0.15090 0.03198 1.00000
  P6 P 0.15090 0.03198 0.40280 1.00000
  P7 P 0.65802 0.53107 0.91747 1.00000
  P8 P 0.53107 0.91747 0.65802 1.00000
  P9 P 0.91747 0.65802 0.53107 1.00000
  P10 P 0.78516 0.90301 0.14362 1.00000
  P11 P 0.90301 0.14362 0.78516 1.00000
  P12 P 0.14362 0.78516 0.90301 1.00000

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