LiBi(PO3)4

Alexandria ALEX

Alex-ID: agm005257904 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

LiBi(PO3)4

Alex-ID

agm005257904

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

495.13

Å³

晶胞参数 a

9.5173

晶胞参数 b

6.9994

晶胞参数 c

7.4558

α 角

85.50

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

LiBi(PO3)4

2.00 · 5.6%

8.00 · 22.2%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0475

eV/atom

形成能

-2.5197

eV/atom

校正后总能量

-264.5746

原始总能量

-247.7197

电子结构

间接带隙

4.5750

直接带隙

4.6232

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4D12_86_spg4

分解产物

LiBi(PO3)4

计算时间

2024-10-06 01:10:42

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: agm005257904).

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 agm005257904
data_agm005257904
_cell_length_a     9.51726
_cell_length_b     6.99936
_cell_length_c     7.45575
_cell_angle_alpha  85.49776
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       495.13077
_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 0.96190 0.74108 0.78744 1.00000
  Li2 Li 0.46190 0.25892 0.21256 1.00000
  Bi1 Bi 0.63647 0.78142 0.27359 1.00000
  Bi2 Bi 0.13647 0.21858 0.72641 1.00000
  P1 P 0.64910 0.05728 0.57558 1.00000
  P2 P 0.44895 0.94364 0.87311 1.00000
  P3 P 0.27976 0.55635 0.40836 1.00000
  P4 P 0.58477 0.56340 0.89454 1.00000
  P5 P 0.08477 0.43660 0.10546 1.00000
  P6 P 0.77976 0.44365 0.59164 1.00000
  P7 P 0.94895 0.05636 0.12689 1.00000
  P8 P 0.14910 0.94272 0.42442 1.00000
  O1 O 0.06676 0.93244 0.23721 1.00000
  O2 O 0.47536 0.96225 0.07036 1.00000
  O3 O 0.05579 0.89430 0.58453 1.00000
  O4 O 0.30570 0.00287 0.80313 1.00000
  O5 O 0.26833 0.78679 0.39652 1.00000
  O6 O 0.72224 0.86659 0.57050 1.00000
  O7 O 0.47125 0.72770 0.81877 1.00000
  O8 O 0.69613 0.66668 0.99796 1.00000
  O9 O 0.25496 0.48434 0.60214 1.00000
  O10 O 0.14657 0.49524 0.29399 1.00000
  O11 O 0.01131 0.60331 0.01511 1.00000
  O12 O 0.41796 0.51653 0.32189 1.00000
  O13 O 0.91796 0.48347 0.67811 1.00000
  O14 O 0.51131 0.39669 0.98489 1.00000
  O15 O 0.64657 0.50476 0.70601 1.00000
  O16 O 0.75496 0.51566 0.39786 1.00000
  O17 O 0.19613 0.33332 0.00204 1.00000
  O18 O 0.97125 0.27230 0.18123 1.00000
  O19 O 0.22224 0.13341 0.42950 1.00000
  O20 O 0.76833 0.21321 0.60348 1.00000
  O21 O 0.80570 0.99713 0.19687 1.00000
  O22 O 0.55579 0.10570 0.41547 1.00000
  O23 O 0.97536 0.03775 0.92964 1.00000
  O24 O 0.56676 0.06756 0.76279 1.00000

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