BiPO4

Alexandria ALEX

Alex-ID: agm003231925 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

BiPO4

Alex-ID

agm003231925

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

305.55

Å³

晶胞参数 a

7.0349

晶胞参数 b

6.5384

晶胞参数 c

8.2239

α 角

53.88

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

BiPO4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0148

eV/atom

形成能

-2.4010

eV/atom

校正后总能量

-174.1184

原始总能量

-162.8817

电子结构

间接带隙

3.7514

直接带隙

3.8351

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_111_spg14

分解产物

BiPO4

计算时间

2021-12-11 08:30:57.342474

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: agm003231925).

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 agm003231925
data_agm003231925
_cell_length_a     7.03489
_cell_length_b     6.53835
_cell_length_c     8.22390
_cell_angle_alpha  53.87626
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.54703
_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
  Bi1 Bi 0.35769 0.79930 0.78469 1.00000
  Bi2 Bi 0.14231 0.79930 0.28469 1.00000
  Bi3 Bi 0.64231 0.20070 0.21531 1.00000
  Bi4 Bi 0.85769 0.20070 0.71531 1.00000
  P1 P 0.33819 0.31245 0.79858 1.00000
  P2 P 0.16181 0.31245 0.29858 1.00000
  P3 P 0.66181 0.68755 0.20142 1.00000
  P4 P 0.83819 0.68755 0.70142 1.00000
  O1 O 0.49215 0.17790 0.75997 1.00000
  O2 O 0.00785 0.17790 0.25997 1.00000
  O3 O 0.50785 0.82210 0.24003 1.00000
  O4 O 0.99215 0.82210 0.74003 1.00000
  O5 O 0.15818 0.13964 0.87875 1.00000
  O6 O 0.34182 0.13964 0.37875 1.00000
  O7 O 0.84182 0.86036 0.12125 1.00000
  O8 O 0.65818 0.86036 0.62125 1.00000
  O9 O 0.40058 0.35390 0.96159 1.00000
  O10 O 0.09942 0.35390 0.46159 1.00000
  O11 O 0.59942 0.64610 0.03841 1.00000
  O12 O 0.90058 0.64610 0.53841 1.00000
  O13 O 0.29629 0.58955 0.61634 1.00000
  O14 O 0.20371 0.58955 0.11634 1.00000
  O15 O 0.70371 0.41045 0.38366 1.00000
  O16 O 0.79629 0.41045 0.88366 1.00000

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