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LiZn5GaAg2

Alexandria ALEX

Alex-ID: agm005160875 · 空间群: Cmc2_1 (#36)

基础信息

化学式
LiZn5GaAg2
Alex-ID
agm005160875
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
284.92
ų
晶胞参数 a
2.9022
Å
晶胞参数 b
7.9241
Å
晶胞参数 c
12.6024
Å
α 角
90.00
°
β 角
90.00
°
γ 角
100.55
°

组成

元素组成(原子分数)
组成信息
化学式
LiZn5GaAg2
Li
2.00 · 11.1%
Zn
10.00 · 55.6%
Ga
2.00 · 11.1%
Ag
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0409
eV/atom
形成能
-0.0644
eV/atom
校正后总能量
-35.2322
eV
原始总能量
-35.2322
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0280
eV
费米能级态密度
5.1412
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_225_spg36

分解产物

LiZn4Ag Zn2Ag LiGaAg2 Li2Ga7

计算时间

2023-01-16 04:31:47.376136

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: agm005160875).

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 agm005160875
data_agm005160875
_cell_length_a     2.90216
_cell_length_b     7.92408
_cell_length_c     12.60244
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.55170
_cell_volume       284.91658
_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 0.61642 0.23284 0.88902 1.00000
  Li2 Li 0.38358 0.76716 0.38902 1.00000
  Zn1 Zn 0.38326 0.76651 0.01794 1.00000
  Zn2 Zn 0.78521 0.57042 0.86299 1.00000
  Zn3 Zn 0.54110 0.08220 0.70289 1.00000
  Zn4 Zn 0.36923 0.73846 0.70223 1.00000
  Zn5 Zn 0.96160 0.92319 0.55148 1.00000
  Zn6 Zn 0.61674 0.23349 0.51794 1.00000
  Zn7 Zn 0.21479 0.42958 0.36299 1.00000
  Zn8 Zn 0.45890 0.91780 0.20289 1.00000
  Zn9 Zn 0.63077 0.26154 0.20223 1.00000
  Zn10 Zn 0.03840 0.07681 0.05148 1.00000
  Ga1 Ga 0.78976 0.57952 0.53781 1.00000
  Ga2 Ga 0.21024 0.42048 0.03781 1.00000
  Ag1 Ag 0.96171 0.92342 0.85831 1.00000
  Ag2 Ag 0.19245 0.38491 0.70131 1.00000
  Ag3 Ag 0.03829 0.07658 0.35831 1.00000
  Ag4 Ag 0.80755 0.61509 0.20131 1.00000
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