Li2Cr3O6

Alexandria ALEX

Alex-ID: agm016442003 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Li2Cr3O6

Alex-ID

agm016442003

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

222.47

Å³

晶胞参数 a

5.1186

晶胞参数 b

5.9816

晶胞参数 c

7.8500

α 角

78.78

β 角

77.58

γ 角

73.23

组成

元素组成（原子分数）

组成信息

化学式

Li2Cr3O6

4.00 · 18.2%

6.00 · 27.3%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0540

eV/atom

形成能

-2.2583

eV/atom

校正后总能量

-174.5761

原始总能量

-154.0706

电子结构

间接带隙

0.2760

直接带隙

0.3715

费米能级态密度

0.4101

总磁矩

16.0000

μB

其他信息

原型 ID

A2B3C6_484_spg12

分解产物

LiCrO2 Li2CrO4 Cr2O3

计算时间

2024-08-14 10:56:32.586864

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: agm016442003).

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 agm016442003
data_agm016442003
_cell_length_a     5.11858
_cell_length_b     5.98159
_cell_length_c     7.85001
_cell_angle_alpha  78.78106
_cell_angle_beta   77.58457
_cell_angle_gamma  73.22948
_cell_volume       222.47312
_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 0.48509 0.83742 0.15921 1.00000
  Li2 Li 0.51491 0.16258 0.84079 1.00000
  Li3 Li 0.00416 0.66824 0.32820 1.00000
  Li4 Li 0.99584 0.33176 0.67180 1.00000
  Cr1 Cr 0.00285 0.83093 0.66874 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Cr3 Cr 0.99715 0.16907 0.33126 1.00000
  Cr4 Cr 0.49551 0.66832 0.83294 1.00000
  Cr5 Cr 0.50449 0.33168 0.16706 1.00000
  Cr6 Cr 0.50000 0.00000 0.50000 1.00000
  O1 O 0.75461 0.81343 0.90302 1.00000
  O2 O 0.25453 0.97948 0.73157 1.00000
  O3 O 0.75400 0.69433 0.59616 1.00000
  O4 O 0.73364 0.36187 0.92324 1.00000
  O5 O 0.22833 0.86516 0.42191 1.00000
  O6 O 0.22585 0.52671 0.76029 1.00000
  O7 O 0.77415 0.47329 0.23971 1.00000
  O8 O 0.77167 0.13484 0.57809 1.00000
  O9 O 0.26636 0.63813 0.07676 1.00000
  O10 O 0.24600 0.30567 0.40384 1.00000
  O11 O 0.74547 0.02052 0.26843 1.00000
  O12 O 0.24539 0.18657 0.09698 1.00000

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