LiBiP2O7

Alexandria ALEX

Alex-ID: agm005222213 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiBiP2O7

Alex-ID

agm005222213

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

291.51

Å³

晶胞参数 a

6.8741

晶胞参数 b

6.9020

晶胞参数 c

6.9181

α 角

65.11

β 角

82.34

γ 角

78.72

组成

元素组成（原子分数）

组成信息

化学式

LiBiP2O7

2.00 · 9.1%

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0252

eV/atom

形成能

-2.5214

eV/atom

校正后总能量

-158.1148

原始总能量

-148.2828

电子结构

间接带隙

3.9558

直接带隙

4.1082

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D7_30_spg2

分解产物

BiPO4 LiPO3

计算时间

2023-05-09 01:26:23.523016

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: agm005222213).

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 agm005222213
data_agm005222213
_cell_length_a     6.87407
_cell_length_b     6.90200
_cell_length_c     6.91811
_cell_angle_alpha  65.11160
_cell_angle_beta   82.33901
_cell_angle_gamma  78.72056
_cell_volume       291.51447
_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
  Li1 Li 0.68525 0.43029 0.60048 1.00000
  Li2 Li 0.31475 0.56971 0.39952 1.00000
  Bi1 Bi 0.18858 0.22973 0.12629 1.00000
  Bi2 Bi 0.81142 0.77027 0.87371 1.00000
  P1 P 0.66341 0.27780 0.22512 1.00000
  P2 P 0.11225 0.18047 0.65117 1.00000
  P3 P 0.88775 0.81953 0.34883 1.00000
  P4 P 0.33659 0.72220 0.77488 1.00000
  O1 O 0.52068 0.24185 0.09507 1.00000
  O2 O 0.77988 0.04319 0.37396 1.00000
  O3 O 0.89710 0.14781 0.73120 1.00000
  O4 O 0.83502 0.39346 0.07015 1.00000
  O5 O 0.13510 0.34850 0.42071 1.00000
  O6 O 0.57153 0.38113 0.37493 1.00000
  O7 O 0.23100 0.21613 0.80184 1.00000
  O8 O 0.76900 0.78387 0.19816 1.00000
  O9 O 0.42847 0.61887 0.62507 1.00000
  O10 O 0.86490 0.65150 0.57929 1.00000
  O11 O 0.16498 0.60654 0.92985 1.00000
  O12 O 0.10290 0.85219 0.26880 1.00000
  O13 O 0.22012 0.95681 0.62604 1.00000
  O14 O 0.47932 0.75815 0.90493 1.00000

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