Ba3BiP

Alexandria ALEX

Alex-ID: agm005745331 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Ba3BiP

Alex-ID

agm005745331

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

857.00

Å³

晶胞参数 a

9.9110

晶胞参数 b

8.9504

晶胞参数 c

9.8298

α 角

90.00

β 角

79.36

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ba3BiP

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0523

eV/atom

形成能

-0.9293

eV/atom

校正后总能量

-78.8220

原始总能量

-78.8220

电子结构

间接带隙

0.5276

直接带隙

0.7063

费米能级态密度

-0.4355

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_4869_spg14

分解产物

Ba3BiP

计算时间

2023-07-05 11:16:27.698744

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: agm005745331).

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 agm005745331
data_agm005745331
_cell_length_a     9.91103
_cell_length_b     8.95042
_cell_length_c     9.82984
_cell_angle_alpha  89.99996
_cell_angle_beta   79.36360
_cell_angle_gamma  89.99990
_cell_volume       857.00244
_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 0.43224 0.10400 0.74364 1.00000
  Ba2 Ba 0.56776 0.89600 0.25636 1.00000
  Ba3 Ba 0.06776 0.60400 0.25636 1.00000
  Ba4 Ba 0.93224 0.39600 0.74364 1.00000
  Ba5 Ba 0.51928 0.70492 0.88048 1.00000
  Ba6 Ba 0.48072 0.29508 0.11952 1.00000
  Ba7 Ba 0.98072 0.20492 0.11952 1.00000
  Ba8 Ba 0.01928 0.79508 0.88048 1.00000
  Ba9 Ba 0.79572 0.97307 0.55095 1.00000
  Ba10 Ba 0.20428 0.02693 0.44905 1.00000
  Ba11 Ba 0.70428 0.47307 0.44905 1.00000
  Ba12 Ba 0.29572 0.52693 0.55095 1.00000
  Bi1 Bi 0.73514 0.06799 0.90564 1.00000
  Bi2 Bi 0.26486 0.93201 0.09436 1.00000
  Bi3 Bi 0.76486 0.56799 0.09436 1.00000
  Bi4 Bi 0.23514 0.43201 0.90564 1.00000
  P1 P 0.51263 0.77964 0.56862 1.00000
  P2 P 0.48737 0.22036 0.43138 1.00000
  P3 P 0.98737 0.27964 0.43138 1.00000
  P4 P 0.01263 0.72036 0.56862 1.00000

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