LiCr(SiO3)2

Alexandria ALEX

Alex-ID: agm005259809 · 空间群: Pbca (#61)

Alexandria Database API

基础信息

化学式

LiCr(SiO3)2

Alex-ID

agm005259809

元素数

位点数

空间群

Pbca (#61)

晶系

orthorhombic

体积

845.15

Å³

晶胞参数 a

5.3147

晶胞参数 b

8.7522

晶胞参数 c

18.1693

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

LiCr(SiO3)2

8.00 · 10.0%

16.00 · 20.0%

48.00 · 60.0%

能量与稳定性

凸包上方能量

0.0035

eV/atom

形成能

-2.9203

eV/atom

校正后总能量

-650.6863

原始总能量

-600.8723

电子结构

间接带隙

3.1433

直接带隙

3.2198

费米能级态密度

0.0000

总磁矩

23.9973

μB

其他信息

原型 ID

ABC2D6_15_spg61

分解产物

Li2Si2O5 Cr2O3 SiO2

计算时间

2023-02-24 11:07:48.322277

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: agm005259809).

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 agm005259809
data_agm005259809
_cell_length_a     5.31468
_cell_length_b     8.75222
_cell_length_c     18.16926
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       845.14775
_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 0.10881 0.50793 0.12531 1.00000
  Li2 Li 0.60881 0.99207 0.12531 1.00000
  Li3 Li 0.60881 0.49207 0.37469 1.00000
  Li4 Li 0.10881 0.00793 0.37469 1.00000
  Li5 Li 0.89119 0.99207 0.62531 1.00000
  Li6 Li 0.39119 0.50793 0.62531 1.00000
  Li7 Li 0.89119 0.49207 0.87469 1.00000
  Li8 Li 0.39119 0.00793 0.87469 1.00000
  Cr1 Cr 0.11060 0.15534 0.12510 1.00000
  Cr2 Cr 0.61060 0.34466 0.12510 1.00000
  Cr3 Cr 0.61060 0.84466 0.37490 1.00000
  Cr4 Cr 0.11060 0.65534 0.37490 1.00000
  Cr5 Cr 0.88940 0.34466 0.62510 1.00000
  Cr6 Cr 0.38940 0.15534 0.62510 1.00000
  Cr7 Cr 0.88940 0.84466 0.87490 1.00000
  Cr8 Cr 0.38940 0.65534 0.87490 1.00000
  Si1 Si 0.71662 0.66068 0.02537 1.00000
  Si2 Si 0.21662 0.83932 0.02537 1.00000
  Si3 Si 0.93790 0.83998 0.22506 1.00000
  Si4 Si 0.43790 0.66002 0.22506 1.00000
  Si5 Si 0.93790 0.33998 0.27494 1.00000
  Si6 Si 0.43790 0.16002 0.27494 1.00000
  Si7 Si 0.21662 0.33932 0.47463 1.00000
  Si8 Si 0.71662 0.16068 0.47463 1.00000
  Si9 Si 0.28338 0.83932 0.52537 1.00000
  Si10 Si 0.78338 0.66068 0.52537 1.00000
  Si11 Si 0.56210 0.83998 0.72506 1.00000
  Si12 Si 0.06210 0.66002 0.72506 1.00000
  Si13 Si 0.56210 0.33998 0.77494 1.00000
  Si14 Si 0.06210 0.16002 0.77494 1.00000
  Si15 Si 0.28338 0.33932 0.97463 1.00000
  Si16 Si 0.78338 0.16068 0.97463 1.00000
  O1 O 0.93825 0.77972 0.05246 1.00000
  O2 O 0.43825 0.72028 0.05246 1.00000
  O3 O 0.28471 0.33364 0.06633 1.00000
  O4 O 0.78471 0.16636 0.06633 1.00000
  O5 O 0.27916 0.00211 0.06269 1.00000
  O6 O 0.77916 0.49789 0.06269 1.00000
  O7 O 0.93703 0.33277 0.18352 1.00000
  O8 O 0.43703 0.16723 0.18352 1.00000
  O9 O 0.44351 0.49090 0.19070 1.00000
  O10 O 0.94351 0.00910 0.19070 1.00000
  O11 O 0.16853 0.73135 0.19551 1.00000
  O12 O 0.66853 0.76865 0.19551 1.00000
  O13 O 0.66853 0.26865 0.30449 1.00000
  O14 O 0.16853 0.23135 0.30449 1.00000
  O15 O 0.44351 0.99090 0.30930 1.00000
  O16 O 0.94351 0.50910 0.30930 1.00000
  O17 O 0.93703 0.83277 0.31648 1.00000
  O18 O 0.43703 0.66723 0.31648 1.00000
  O19 O 0.27916 0.50211 0.43731 1.00000
  O20 O 0.77916 0.99789 0.43731 1.00000
  O21 O 0.28471 0.83364 0.43367 1.00000
  O22 O 0.78471 0.66636 0.43367 1.00000
  O23 O 0.93825 0.27972 0.44754 1.00000
  O24 O 0.43825 0.22028 0.44754 1.00000
  O25 O 0.56175 0.77972 0.55246 1.00000
  O26 O 0.06175 0.72028 0.55246 1.00000
  O27 O 0.21529 0.33364 0.56633 1.00000
  O28 O 0.71529 0.16636 0.56633 1.00000
  O29 O 0.22084 0.00211 0.56269 1.00000
  O30 O 0.72084 0.49789 0.56269 1.00000
  O31 O 0.56297 0.33277 0.68352 1.00000
  O32 O 0.06297 0.16723 0.68352 1.00000
  O33 O 0.05649 0.49090 0.69070 1.00000
  O34 O 0.55649 0.00910 0.69070 1.00000
  O35 O 0.83147 0.76865 0.69551 1.00000
  O36 O 0.33147 0.73135 0.69551 1.00000
  O37 O 0.83147 0.26865 0.80449 1.00000
  O38 O 0.33147 0.23135 0.80449 1.00000
  O39 O 0.05649 0.99090 0.80930 1.00000
  O40 O 0.55649 0.50910 0.80930 1.00000
  O41 O 0.56297 0.83277 0.81648 1.00000
  O42 O 0.06297 0.66723 0.81648 1.00000
  O43 O 0.22084 0.50211 0.93731 1.00000
  O44 O 0.72084 0.99789 0.93731 1.00000
  O45 O 0.21529 0.83364 0.93367 1.00000
  O46 O 0.71529 0.66636 0.93367 1.00000
  O47 O 0.56175 0.27972 0.94754 1.00000
  O48 O 0.06175 0.22028 0.94754 1.00000

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