LiBi2(PO4)3

Alexandria ALEX

Alex-ID: agm006220522 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

LiBi2(PO4)3

Alex-ID

agm006220522

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

558.26

Å³

晶胞参数 a

9.2330

晶胞参数 b

9.2330

晶胞参数 c

9.4721

α 角

59.65

β 角

59.65

γ 角

57.85

组成

元素组成（原子分数）

组成信息

化学式

LiBi2(PO4)3

6.00 · 16.7%

4.00 · 11.1%

24.00 · 66.7%

2.00 · 5.6%

能量与稳定性

凸包上方能量

0.1248

eV/atom

形成能

-2.2638

eV/atom

校正后总能量

-252.3040

原始总能量

-235.4491

电子结构

间接带隙

0.0000

直接带隙

0.0101

费米能级态密度

16.5497

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D12_74_spg15

分解产物

LiO8 LiBi(PO3)4 BiPO4 LiPO3

计算时间

2024-01-29 09:30:46

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: agm006220522).

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 agm006220522
data_agm006220522
_cell_length_a     9.23300
_cell_length_b     9.23300
_cell_length_c     9.47208
_cell_angle_alpha  59.65086
_cell_angle_beta   59.65086
_cell_angle_gamma  57.85467
_cell_volume       558.26032
_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
  P1 P 0.75747 0.96056 0.54235 1.00000
  P2 P 0.57387 0.42613 0.75000 1.00000
  P3 P 0.24253 0.03944 0.45765 1.00000
  P4 P 0.42613 0.57387 0.25000 1.00000
  P5 P 0.96056 0.75747 0.04235 1.00000
  P6 P 0.03944 0.24253 0.95765 1.00000
  Bi1 Bi 0.64447 0.14145 0.16132 1.00000
  Bi2 Bi 0.35553 0.85855 0.83868 1.00000
  Bi3 Bi 0.14145 0.64447 0.66132 1.00000
  Bi4 Bi 0.85855 0.35553 0.33868 1.00000
  O1 O 0.87427 0.76538 0.62487 1.00000
  O2 O 0.76538 0.87427 0.12487 1.00000
  O3 O 0.09935 0.79897 0.04926 1.00000
  O4 O 0.80966 0.98209 0.35004 1.00000
  O5 O 0.58148 0.54191 0.29520 1.00000
  O6 O 0.44490 0.00620 0.36201 1.00000
  O7 O 0.01791 0.19034 0.14996 1.00000
  O8 O 0.90065 0.20103 0.95074 1.00000
  O9 O 0.75889 0.39418 0.59901 1.00000
  O10 O 0.55510 0.99380 0.63799 1.00000
  O11 O 0.39418 0.75889 0.09901 1.00000
  O12 O 0.19034 0.01791 0.64996 1.00000
  O13 O 0.45809 0.41852 0.20480 1.00000
  O14 O 0.41852 0.45809 0.70480 1.00000
  O15 O 0.54191 0.58148 0.79520 1.00000
  O16 O 0.20103 0.90065 0.45074 1.00000
  O17 O 0.12573 0.23462 0.37513 1.00000
  O18 O 0.98209 0.80966 0.85004 1.00000
  O19 O 0.00620 0.44490 0.86201 1.00000
  O20 O 0.99380 0.55510 0.13799 1.00000
  O21 O 0.24111 0.60582 0.40099 1.00000
  O22 O 0.23462 0.12573 0.87513 1.00000
  O23 O 0.60582 0.24111 0.90099 1.00000
  O24 O 0.79897 0.09935 0.54926 1.00000
  Li1 Li 0.11028 0.88972 0.25000 1.00000
  Li2 Li 0.88972 0.11028 0.75000 1.00000

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