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LiSiBiO4

Alexandria ALEX

Alex-ID: agm005287583 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
LiSiBiO4
Alex-ID
agm005287583
元素数
4
位点数
28
空间群
Pnma (#62)
晶系
orthorhombic
体积
363.94
ų
晶胞参数 a
4.9414
Å
晶胞参数 b
6.8286
Å
晶胞参数 c
10.7858
Å
α 角
90.00
°
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
LiSiBiO4
Li
4.00 · 14.3%
Si
4.00 · 14.3%
Bi
4.00 · 14.3%
O
16.00 · 57.1%

能量与稳定性

凸包上方能量
0.0200
eV/atom
形成能
-2.5280
eV/atom
校正后总能量
-194.9877
eV
原始总能量
-183.7511
eV

电子结构

间接带隙
3.3310
eV
直接带隙
3.7330
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_36_spg62

分解产物

Si3(BiO3)4 Li2SiO3 Bi2O3

计算时间

2023-05-11 15:19:24.503073

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: agm005287583).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005287583
data_agm005287583
_cell_length_a     4.94136
_cell_length_b     6.82865
_cell_length_c     10.78583
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       363.94422
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.89291 0.75000 0.41899 1.00000
  Si2 Si 0.60709 0.75000 0.91899 1.00000
  Si3 Si 0.39291 0.25000 0.08101 1.00000
  Si4 Si 0.10709 0.25000 0.58101 1.00000
  Bi1 Bi 0.94814 0.25000 0.27884 1.00000
  Bi2 Bi 0.55186 0.25000 0.77884 1.00000
  Bi3 Bi 0.44814 0.75000 0.22116 1.00000
  Bi4 Bi 0.05186 0.75000 0.72116 1.00000
  O1 O 0.75323 0.75000 0.55786 1.00000
  O2 O 0.75221 0.93721 0.34165 1.00000
  O3 O 0.75221 0.56279 0.34165 1.00000
  O4 O 0.72088 0.25000 0.07815 1.00000
  O5 O 0.77912 0.25000 0.57815 1.00000
  O6 O 0.74779 0.56279 0.84165 1.00000
  O7 O 0.74779 0.93721 0.84165 1.00000
  O8 O 0.74677 0.75000 0.05786 1.00000
  O9 O 0.25323 0.25000 0.94214 1.00000
  O10 O 0.25221 0.43721 0.15835 1.00000
  O11 O 0.25221 0.06279 0.15835 1.00000
  O12 O 0.22088 0.75000 0.42185 1.00000
  O13 O 0.27912 0.75000 0.92185 1.00000
  O14 O 0.24779 0.06279 0.65835 1.00000
  O15 O 0.24779 0.43721 0.65835 1.00000
  O16 O 0.24677 0.25000 0.44214 1.00000
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