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LiCd2GaHg5

Alexandria ALEX

Alex-ID: agm005154840 · 空间群: Cmc2_1 (#36)

基础信息

化学式
LiCd2GaHg5
Alex-ID
agm005154840
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
419.42
ų
晶胞参数 a
3.3749
Å
晶胞参数 b
8.8326
Å
晶胞参数 c
14.3340
Å
α 角
90.00
°
β 角
90.00
°
γ 角
101.01
°

组成

元素组成(原子分数)
组成信息
化学式
LiCd2GaHg5
Li
2.00 · 11.1%
Cd
4.00 · 22.2%
Ga
2.00 · 11.1%
Hg
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0733
eV/atom
形成能
-0.0104
eV/atom
校正后总能量
-17.3776
eV
原始总能量
-17.3776
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1100
eV
费米能级态密度
5.7686
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_279_spg36

分解产物

LiCd3 Li3CdHg4 Li2Ga7 Hg

计算时间

2023-01-09 13:04:17.949316

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: agm005154840).

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 agm005154840
data_agm005154840
_cell_length_a     3.37492
_cell_length_b     8.83264
_cell_length_c     14.33402
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.01397
_cell_volume       419.41933
_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 0.56281 0.12561 0.88585 1.00000
  Li2 Li 0.43719 0.87439 0.38585 1.00000
  Cd1 Cd 0.90105 0.80210 0.85913 1.00000
  Cd2 Cd 0.13851 0.27701 0.71500 1.00000
  Cd3 Cd 0.09895 0.19790 0.35913 1.00000
  Cd4 Cd 0.86149 0.72299 0.21500 1.00000
  Ga1 Ga 0.83033 0.66066 0.52754 1.00000
  Ga2 Ga 0.16967 0.33934 0.02754 1.00000
  Hg1 Hg 0.33985 0.67969 0.03477 1.00000
  Hg2 Hg 0.72506 0.45012 0.86866 1.00000
  Hg3 Hg 0.48968 0.97935 0.71116 1.00000
  Hg4 Hg 0.31385 0.62769 0.69385 1.00000
  Hg5 Hg 0.99367 0.98733 0.52802 1.00000
  Hg6 Hg 0.66015 0.32031 0.53477 1.00000
  Hg7 Hg 0.27494 0.54988 0.36866 1.00000
  Hg8 Hg 0.51032 0.02065 0.21116 1.00000
  Hg9 Hg 0.68615 0.37231 0.19385 1.00000
  Hg10 Hg 0.00633 0.01267 0.02802 1.00000
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