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Li4CO4

Alexandria ALEX

Alex-ID: agm005234523 · 空间群: I222 (#23)

基础信息

化学式
Li4CO4
Alex-ID
agm005234523
元素数
3
位点数
9
空间群
I222 (#23)
晶系
orthorhombic
体积
88.88
ų
晶胞参数 a
5.0487
Å
晶胞参数 b
5.0487
Å
晶胞参数 c
5.0487
Å
α 角
128.67
°
β 角
110.09
°
γ 角
91.81
°

组成

元素组成(原子分数)
组成信息
化学式
Li4CO4
Li
4.00 · 44.4%
C
1.00 · 11.1%
O
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.1508
eV/atom
形成能
-2.0333
eV/atom
校正后总能量
-55.0114
eV
原始总能量
-52.2022
eV

电子结构

间接带隙
4.7774
eV
直接带隙
5.0670
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C4_252_spg23

分解产物

Li2CO3 Li2O

计算时间

2023-04-21 03:18:16.491553

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: agm005234523).

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 agm005234523
data_agm005234523
_cell_length_a     5.04870
_cell_length_b     5.04870
_cell_length_c     5.04870
_cell_angle_alpha  128.66709
_cell_angle_beta   110.09352
_cell_angle_gamma  91.81384
_cell_volume       88.87980
_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 0.03339 0.21151 0.55948 1.00000
  Li2 Li 0.34798 0.78849 0.82188 1.00000
  Li3 Li 0.65202 0.47391 0.44052 1.00000
  Li4 Li 0.96661 0.52609 0.17812 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  O1 O 0.97558 0.92396 0.66917 1.00000
  O2 O 0.25479 0.30642 0.33083 1.00000
  O3 O 0.02442 0.69358 0.94837 1.00000
  O4 O 0.74521 0.07604 0.05163 1.00000
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