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Li3(Ga2Co)2

Alexandria ALEX

Alex-ID: agm005667441 · 空间群: P-3m1 (#164)

基础信息

化学式
Li3(Ga2Co)2
Alex-ID
agm005667441
元素数
3
位点数
9
空间群
P-3m1 (#164)
晶系
trigonal
体积
116.89
ų
晶胞参数 a
4.1340
Å
晶胞参数 b
4.1347
Å
晶胞参数 c
7.8960
Å
α 角
89.99
°
β 角
90.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li3(Ga2Co)2
Li
3.00 · 33.3%
Ga
4.00 · 44.4%
Co
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0164
eV/atom
形成能
-0.2819
eV/atom
校正后总能量
-34.6431
eV
原始总能量
-34.6431
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.6456
总磁矩
0.0003
μB

其他信息

原型 ID

A2B3C4_138_spg12

分解产物

GaCo Li3Ga2

计算时间

2023-06-27 09:02:15.865742

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: agm005667441).

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 agm005667441
data_agm005667441
_cell_length_a     4.13398
_cell_length_b     4.13466
_cell_length_c     7.89601
_cell_angle_alpha  89.98631
_cell_angle_beta   90.00055
_cell_angle_gamma  60.00396
_cell_volume       116.88635
_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 0.33334 0.33330 0.45183 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Li3 Li 0.66666 0.66670 0.54817 1.00000
  Ga1 Ga 0.66666 0.66669 0.88373 1.00000
  Ga2 Ga 0.00004 0.99991 0.32185 1.00000
  Ga3 Ga 0.99996 0.00009 0.67815 1.00000
  Ga4 Ga 0.33334 0.33331 0.11627 1.00000
  Co1 Co 0.33329 0.33342 0.79460 1.00000
  Co2 Co 0.66671 0.66658 0.20540 1.00000
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