BiP3NO10

Alexandria ALEX

Alex-ID: agm005264835 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

BiP3NO10

Alex-ID

agm005264835

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

429.35

Å³

晶胞参数 a

7.2255

晶胞参数 b

8.3181

晶胞参数 c

7.5768

α 角

77.84

β 角

76.54

γ 角

80.14

组成

元素组成（原子分数）

组成信息

化学式

BiP3NO10

2.00 · 6.7%

6.00 · 20.0%

2.00 · 6.7%

20.00 · 66.7%

能量与稳定性

凸包上方能量

0.4561

eV/atom

形成能

-1.7921

eV/atom

校正后总能量

-209.0534

原始总能量

-195.0076

电子结构

间接带隙

3.0768

直接带隙

3.1213

费米能级态密度

0.0000

总磁矩

5.9645

μB

其他信息

原型 ID

ABC3D10_16_spg2

分解产物

Bi(PO3)3 N2O NO2

计算时间

2023-05-14 08:12:17.545752

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: agm005264835).

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 agm005264835
data_agm005264835
_cell_length_a     7.22554
_cell_length_b     8.31813
_cell_length_c     7.57680
_cell_angle_alpha  77.84231
_cell_angle_beta   76.54171
_cell_angle_gamma  80.13559
_cell_volume       429.35298
_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 0.22578 0.65019 0.01113 1.00000
  Bi2 Bi 0.77422 0.34981 0.98887 1.00000
  P1 P 0.31752 0.30844 0.83042 1.00000
  P2 P 0.68248 0.69156 0.16958 1.00000
  P3 P 0.17315 0.05341 0.13811 1.00000
  P4 P 0.82685 0.94659 0.86189 1.00000
  P5 P 0.35226 0.24988 0.32178 1.00000
  P6 P 0.64774 0.75012 0.67822 1.00000
  N1 N 0.15954 0.66798 0.51935 1.00000
  N2 N 0.84046 0.33202 0.48065 1.00000
  O1 O 0.57826 0.71682 0.37757 1.00000
  O2 O 0.42174 0.28318 0.62243 1.00000
  O3 O 0.46237 0.39128 0.88361 1.00000
  O4 O 0.53763 0.60872 0.11639 1.00000
  O5 O 0.88075 0.59519 0.14874 1.00000
  O6 O 0.11925 0.40481 0.85126 1.00000
  O7 O 0.68976 0.87850 0.05779 1.00000
  O8 O 0.31024 0.12150 0.94221 1.00000
  O9 O 0.97462 0.14493 0.15338 1.00000
  O10 O 0.02538 0.85507 0.84662 1.00000
  O11 O 0.80003 0.13245 0.84189 1.00000
  O12 O 0.19997 0.86755 0.15811 1.00000
  O13 O 0.72341 0.91168 0.71061 1.00000
  O14 O 0.27659 0.08832 0.28939 1.00000
  O15 O 0.56656 0.23667 0.25049 1.00000
  O16 O 0.43344 0.76333 0.74951 1.00000
  O17 O 0.22689 0.40541 0.26153 1.00000
  O18 O 0.77311 0.59459 0.73847 1.00000
  O19 O 0.30674 0.18948 0.54815 1.00000
  O20 O 0.69326 0.81052 0.45185 1.00000

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