Li4Ca8Co

Alexandria ALEX

Alex-ID: agm097809088 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式

Li4Ca8Co

Alex-ID

agm097809088

元素数

位点数

空间群

Imm2 (#44)

晶系

orthorhombic

体积

419.03

Å³

晶胞参数 a

4.1063

晶胞参数 b

12.6401

晶胞参数 c

8.7379

α 角

69.75

β 角

90.03

γ 角

99.40

组成

元素组成（原子分数）

组成信息

化学式

Li4Ca8Co

4.00 · 30.8%

8.00 · 61.5%

1.00 · 7.7%

能量与稳定性

凸包上方能量

0.0950

eV/atom

形成能

0.0894

eV/atom

校正后总能量

-29.6333

原始总能量

-29.6333

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

10.1506

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C8_1733_spg38

分解产物

Li2Ca Ca Co

计算时间

2025-06-16 10:19:25

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: agm097809088).

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 agm097809088
data_agm097809088
_cell_length_a     4.10634
_cell_length_b     12.64015
_cell_length_c     8.73793
_cell_angle_alpha  69.74971
_cell_angle_beta   90.03037
_cell_angle_gamma  99.39899
_cell_volume       419.02540
_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 0.78051 0.94665 0.02686 1.00000
  Li2 Li 0.05460 0.49250 0.00826 1.00000
  Li3 Li 0.05473 0.49254 0.49947 1.00000
  Li4 Li 0.79405 0.97524 0.51226 1.00000
  Ca1 Ca 0.88148 0.14663 0.14078 1.00000
  Ca2 Ca 0.63196 0.64843 0.17598 1.00000
  Ca3 Ca 0.63918 0.66376 0.66809 1.00000
  Ca4 Ca 0.88117 0.14668 0.71235 1.00000
  Ca5 Ca 0.24285 0.87145 0.30348 1.00000
  Ca6 Ca 0.47184 0.32679 0.33658 1.00000
  Ca7 Ca 0.47951 0.34264 0.82855 1.00000
  Ca8 Ca 0.24281 0.87154 0.82509 1.00000
  Co1 Co 0.34531 0.07514 0.96227 1.00000

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