Li3CrSiO5

Alexandria ALEX

Alex-ID: agm005289482 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Li3CrSiO5

Alex-ID

agm005289482

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

167.57

Å³

晶胞参数 a

5.1039

晶胞参数 b

5.7358

晶胞参数 c

6.2558

α 角

76.33

β 角

75.98

γ 角

73.48

组成

元素组成（原子分数）

组成信息

化学式

Li3CrSiO5

6.00 · 30.0%

2.00 · 10.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.0947

eV/atom

形成能

-2.5912

eV/atom

校正后总能量

-142.9809

原始总能量

-131.9320

电子结构

间接带隙

2.9638

直接带隙

3.0654

费米能级态密度

0.0000

总磁矩

6.0000

μB

其他信息

原型 ID

ABC3D5_43_spg2

分解产物

Li2SiO3 LiCrO2

计算时间

2023-05-08 02:43:49.369807

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: agm005289482).

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 agm005289482
data_agm005289482
_cell_length_a     5.10394
_cell_length_b     5.73576
_cell_length_c     6.25575
_cell_angle_alpha  76.33357
_cell_angle_beta   75.98226
_cell_angle_gamma  73.48162
_cell_volume       167.56873
_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 0.51299 0.24332 0.99382 1.00000
  Li2 Li 0.30238 0.44636 0.39909 1.00000
  Li3 Li 0.31650 0.94803 0.39443 1.00000
  Li4 Li 0.68350 0.05197 0.60557 1.00000
  Li5 Li 0.69762 0.55364 0.60091 1.00000
  Li6 Li 0.48701 0.75668 0.00618 1.00000
  Cr1 Cr 0.90149 0.34477 0.21376 1.00000
  Cr2 Cr 0.09851 0.65523 0.78624 1.00000
  Si1 Si 0.89814 0.84857 0.21596 1.00000
  Si2 Si 0.10186 0.15143 0.78404 1.00000
  O1 O 0.64543 0.12004 0.28362 1.00000
  O2 O 0.64862 0.66739 0.28089 1.00000
  O3 O 0.15758 0.04475 0.09444 1.00000
  O4 O 0.00158 0.75719 0.47529 1.00000
  O5 O 0.16003 0.57819 0.10682 1.00000
  O6 O 0.83997 0.42181 0.89318 1.00000
  O7 O 0.99842 0.24281 0.52471 1.00000
  O8 O 0.84242 0.95525 0.90556 1.00000
  O9 O 0.35138 0.33261 0.71911 1.00000
  O10 O 0.35457 0.87996 0.71638 1.00000

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