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Li2Cr3SiO8

Alexandria ALEX

Alex-ID: agm041283239 · 空间群: P4_32_12 (#96)

Alexandria Database API

基础信息

化学式
Li2Cr3SiO8
Alex-ID
agm041283239
元素数
4
位点数
56
空间群
P4_32_12 (#96)
晶系
tetragonal
体积
562.42
ų
晶胞参数 a
8.2239
Å
晶胞参数 b
8.2239
Å
晶胞参数 c
8.3158
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
Li2Cr3SiO8
Li
8.00 · 14.3%
Cr
12.00 · 21.4%
Si
4.00 · 7.1%
O
32.00 · 57.1%

能量与稳定性

凸包上方能量
0.0237
eV/atom
形成能
-2.4984
eV/atom
校正后总能量
-451.0562
eV
原始总能量
-404.4269
eV

电子结构

间接带隙
1.0077
eV
直接带隙
1.0077
eV
费米能级态密度
-0.1685
总磁矩
32.0000
μB

其他信息

原型 ID

AB2C3D8_2_spg212

分解产物

Li2Si2O5 Li2SiO3 Li2CrO4 Cr2O3

计算时间

2024-12-03 10:05:05

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: agm041283239).

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 agm041283239
data_agm041283239
_cell_length_a     8.22388
_cell_length_b     8.22388
_cell_length_c     8.31585
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       562.41946
_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 0.50230 0.75258 0.87650 1.00000
  Li2 Li 0.75258 0.50230 0.12350 1.00000
  Li3 Li 0.74742 0.00230 0.62650 1.00000
  Li4 Li 0.99770 0.25258 0.87350 1.00000
  Li5 Li 0.00230 0.74742 0.37350 1.00000
  Li6 Li 0.25258 0.99770 0.12650 1.00000
  Li7 Li 0.24742 0.49770 0.62350 1.00000
  Li8 Li 0.49770 0.24742 0.37650 1.00000
  Cr1 Cr 0.63321 0.12838 0.99464 1.00000
  Cr2 Cr 0.62838 0.86679 0.24464 1.00000
  Cr3 Cr 0.61871 0.61871 0.50000 1.00000
  Cr4 Cr 0.88129 0.11871 0.25000 1.00000
  Cr5 Cr 0.87162 0.36679 0.50536 1.00000
  Cr6 Cr 0.86679 0.62838 0.75536 1.00000
  Cr7 Cr 0.13321 0.37162 0.25536 1.00000
  Cr8 Cr 0.12838 0.63321 0.00536 1.00000
  Cr9 Cr 0.11871 0.88129 0.75000 1.00000
  Cr10 Cr 0.38129 0.38129 0.00000 1.00000
  Cr11 Cr 0.37162 0.13321 0.74464 1.00000
  Cr12 Cr 0.36679 0.87162 0.49464 1.00000
  Si1 Si 0.62171 0.37829 0.75000 1.00000
  Si2 Si 0.87829 0.87829 0.00000 1.00000
  Si3 Si 0.12171 0.12171 0.50000 1.00000
  Si4 Si 0.37829 0.62171 0.25000 1.00000
  O1 O 0.61648 0.37491 0.96989 1.00000
  O2 O 0.61486 0.15882 0.75356 1.00000
  O3 O 0.61316 0.85115 0.48667 1.00000
  O4 O 0.65882 0.88514 0.00356 1.00000
  O5 O 0.59931 0.62419 0.26067 1.00000
  O6 O 0.64885 0.11316 0.23667 1.00000
  O7 O 0.62509 0.38352 0.53011 1.00000
  O8 O 0.62419 0.59931 0.73933 1.00000
  O9 O 0.87581 0.09931 0.01067 1.00000
  O10 O 0.87491 0.88352 0.21989 1.00000
  O11 O 0.85115 0.61316 0.51333 1.00000
  O12 O 0.90069 0.12419 0.48933 1.00000
  O13 O 0.84118 0.38514 0.74644 1.00000
  O14 O 0.88684 0.35115 0.26333 1.00000
  O15 O 0.88514 0.65882 0.99644 1.00000
  O16 O 0.88352 0.87491 0.78011 1.00000
  O17 O 0.11648 0.12509 0.28011 1.00000
  O18 O 0.11486 0.34118 0.49644 1.00000
  O19 O 0.11316 0.64885 0.76333 1.00000
  O20 O 0.15882 0.61486 0.24644 1.00000
  O21 O 0.09931 0.87581 0.98933 1.00000
  O22 O 0.14885 0.38684 0.01333 1.00000
  O23 O 0.12509 0.11648 0.71989 1.00000
  O24 O 0.12419 0.90069 0.51067 1.00000
  O25 O 0.37581 0.40069 0.23933 1.00000
  O26 O 0.37491 0.61648 0.03011 1.00000
  O27 O 0.35115 0.88684 0.73667 1.00000
  O28 O 0.40069 0.37581 0.76067 1.00000
  O29 O 0.34118 0.11486 0.50356 1.00000
  O30 O 0.38684 0.14885 0.98667 1.00000
  O31 O 0.38514 0.84118 0.25356 1.00000
  O32 O 0.38352 0.62509 0.46989 1.00000
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