BaBPO5

Alexandria ALEX

Alex-ID: agm003232018 · 空间群: P3_221 (#154)

Alexandria Database API

基础信息

化学式

BaBPO5

Alex-ID

agm003232018

元素数

位点数

空间群

P3_221 (#154)

晶系

trigonal

体积

319.44

Å³

晶胞参数 a

7.2284

晶胞参数 b

7.2284

晶胞参数 c

7.0596

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

BaBPO5

3.00 · 12.5%

15.00 · 62.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.1184

eV/atom

校正后总能量

-191.2459

原始总能量

-180.7116

电子结构

间接带隙

5.5013

直接带隙

5.5013

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD5_55_spg152

分解产物

BaBPO5

计算时间

2021-12-10 17:02:38.407391

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: agm003232018).

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 agm003232018
data_agm003232018
_cell_length_a     7.22838
_cell_length_b     7.22838
_cell_length_c     7.05963
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       319.44369
_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 0.60644 0.00000 0.66667 1.00000
  Ba2 Ba 0.39356 0.39356 0.00000 1.00000
  Ba3 Ba 0.00000 0.60644 0.33333 1.00000
  B1 B 0.90695 0.90695 0.00000 1.00000
  B2 B 0.00000 0.09305 0.33333 1.00000
  B3 B 0.09305 0.00000 0.66667 1.00000
  P1 P 0.61226 0.00000 0.16667 1.00000
  P2 P 0.38774 0.38774 0.50000 1.00000
  P3 P 0.00000 0.61226 0.83333 1.00000
  O1 O 0.96037 0.96037 0.50000 1.00000
  O2 O 0.03963 0.00000 0.16667 1.00000
  O3 O 0.00000 0.03963 0.83333 1.00000
  O4 O 0.43187 0.85732 0.29908 1.00000
  O5 O 0.14268 0.57455 0.96575 1.00000
  O6 O 0.42545 0.56813 0.63242 1.00000
  O7 O 0.13857 0.81812 0.70277 1.00000
  O8 O 0.18188 0.32045 0.36944 1.00000
  O9 O 0.67955 0.86143 0.03610 1.00000
  O10 O 0.32045 0.18188 0.63056 1.00000
  O11 O 0.86143 0.67955 0.96390 1.00000
  O12 O 0.81812 0.13857 0.29723 1.00000
  O13 O 0.85732 0.43187 0.70092 1.00000
  O14 O 0.56813 0.42545 0.36758 1.00000
  O15 O 0.57455 0.14268 0.03425 1.00000

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