Li2CrSi7O16

Alexandria ALEX

Alex-ID: agm005257191 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li2CrSi7O16

Alex-ID

agm005257191

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

331.38

Å³

晶胞参数 a

7.5307

晶胞参数 b

8.8471

晶胞参数 c

7.4483

α 角

126.01

β 角

96.70

γ 角

112.22

组成

元素组成（原子分数）

组成信息

化学式

Li2CrSi7O16

2.00 · 7.7%

1.00 · 3.8%

7.00 · 26.9%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.4906

eV/atom

形成能

-2.5906

eV/atom

校正后总能量

-198.0995

原始总能量

-184.8499

电子结构

间接带隙

1.1352

直接带隙

1.1439

费米能级态密度

-0.0156

总磁矩

1.9470

μB

其他信息

原型 ID

AB2C7D16_4_spg1

分解产物

Li2Si2O5 Li2Cr5(Si2O7)2 SiO2

计算时间

2023-05-10 19:27:16.259156

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: agm005257191).

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 agm005257191
data_agm005257191
_cell_length_a     7.53065
_cell_length_b     8.84711
_cell_length_c     7.44831
_cell_angle_alpha  126.00772
_cell_angle_beta   96.70001
_cell_angle_gamma  112.21723
_cell_volume       331.37680
_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 0.59262 0.02918 0.53347 1.00000
  Li2 Li 0.25835 0.82911 0.65614 1.00000
  Cr1 Cr 0.49319 0.19695 0.27147 1.00000
  Si1 Si 0.94957 0.83306 0.31920 1.00000
  Si2 Si 0.65942 0.76567 0.58461 1.00000
  Si3 Si 0.34808 0.35329 0.70067 1.00000
  Si4 Si 0.02182 0.46976 0.05906 1.00000
  Si5 Si 0.31453 0.31807 0.08134 1.00000
  Si6 Si 0.21344 0.65991 0.96052 1.00000
  Si7 Si 0.81893 0.67082 0.88544 1.00000
  O1 O 0.52468 0.48122 0.35495 1.00000
  O2 O 0.41137 0.92152 0.19765 1.00000
  O3 O 0.57226 0.41377 0.66447 1.00000
  O4 O 0.28834 0.52673 0.74203 1.00000
  O5 O 0.27948 0.07989 0.96361 1.00000
  O6 O 0.79030 0.81577 0.82631 1.00000
  O7 O 0.01348 0.65014 0.81575 1.00000
  O8 O 0.41319 0.40469 0.95328 1.00000
  O9 O 0.78318 0.30784 0.85157 1.00000
  O10 O 0.49511 0.83667 0.59760 1.00000
  O11 O 0.76130 0.24245 0.24607 1.00000
  O12 O 0.15817 0.08921 0.46340 1.00000
  O13 O 0.81820 0.86317 0.48735 1.00000
  O14 O 0.12072 0.35402 0.11626 1.00000
  O15 O 0.85515 0.19293 0.33817 1.00000
  O16 O 0.04513 0.69417 0.32962 1.00000

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