Li3MnCo3O8

Alexandria ALEX

Alex-ID: agm003239072 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Li3MnCo3O8

Alex-ID

agm003239072

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

281.36

Å³

晶胞参数 a

5.7247

晶胞参数 b

5.9129

晶胞参数 c

10.1028

α 角

106.25

β 角

90.80

γ 角

119.38

组成

元素组成（原子分数）

组成信息

化学式

Li3MnCo3O8

6.00 · 20.0%

2.00 · 6.7%

6.00 · 20.0%

16.00 · 53.3%

能量与稳定性

凸包上方能量

0.0693

eV/atom

形成能

-1.7260

eV/atom

校正后总能量

-203.6749

原始总能量

-177.8326

电子结构

间接带隙

0.0000

直接带隙

0.0422

费米能级态密度

4.7628

总磁矩

17.5417

μB

其他信息

原型 ID

AB3C3D8_2_spg2

分解产物

Li2MnCo3O8 LiCoO2 Co3O4 Li2MnO3

计算时间

2021-12-15 05:45:54.180710

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: agm003239072).

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 agm003239072
data_agm003239072
_cell_length_a     5.72465
_cell_length_b     5.91286
_cell_length_c     10.10284
_cell_angle_alpha  106.25197
_cell_angle_beta   90.79750
_cell_angle_gamma  119.38383
_cell_volume       281.35704
_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 0.75014 0.50003 0.25002 1.00000
  Li2 Li 0.24993 0.50005 0.74993 1.00000
  Li3 Li 0.99293 0.49814 0.00217 1.00000
  Li4 Li 0.50705 0.50189 0.49767 1.00000
  Li5 Li 0.00933 0.49679 0.49506 1.00000
  Li6 Li 0.49068 0.50321 0.00499 1.00000
  Mn1 Mn 0.99129 0.99776 0.99830 1.00000
  Mn2 Mn 0.50871 0.00225 0.50172 1.00000
  Co1 Co 0.49388 0.99738 0.99850 1.00000
  Co2 Co 0.74997 0.99990 0.74999 1.00000
  Co3 Co 0.75003 0.00005 0.25000 1.00000
  Co4 Co 0.00611 0.00260 0.50152 1.00000
  Co5 Co 0.25001 1.00000 0.24999 1.00000
  Co6 Co 0.24999 0.00001 0.75001 1.00000
  O1 O 0.88092 0.76654 0.11835 1.00000
  O2 O 0.40615 0.77412 0.62252 1.00000
  O3 O 0.09381 0.22580 0.87747 1.00000
  O4 O 0.61907 0.23350 0.38166 1.00000
  O5 O 0.11159 0.21147 0.37469 1.00000
  O6 O 0.59502 0.19619 0.86848 1.00000
  O7 O 0.90495 0.80371 0.63150 1.00000
  O8 O 0.38844 0.78855 0.12535 1.00000
  O9 O 0.14231 0.78428 0.39051 1.00000
  O10 O 0.62635 0.77713 0.88933 1.00000
  O11 O 0.64764 0.78632 0.38845 1.00000
  O12 O 0.13770 0.79050 0.88120 1.00000
  O13 O 0.36228 0.20949 0.61882 1.00000
  O14 O 0.85243 0.21377 0.11155 1.00000
  O15 O 0.87361 0.22282 0.61070 1.00000
  O16 O 0.35771 0.21573 0.10952 1.00000

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