LiH2Au

Alexandria ALEX

Alex-ID: agm073619792 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiH2Au

Alex-ID

agm073619792

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

272.83

Å³

晶胞参数 a

5.5213

晶胞参数 b

6.2375

晶胞参数 c

8.4054

α 角

74.83

β 角

79.36

γ 角

81.08

组成

元素组成（原子分数）

组成信息

化学式

LiH2Au

6.00 · 25.0%

12.00 · 50.0%

6.00 · 25.0%

能量与稳定性

凸包上方能量

0.0600

eV/atom

形成能

-0.2464

eV/atom

校正后总能量

-75.9371

原始总能量

-75.9371

电子结构

间接带隙

0.5155

直接带隙

0.8557

费米能级态密度

-0.0193

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2_14786_spg1

分解产物

LiH2Au

计算时间

2025-05-27 15:26:01

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: agm073619792).

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 agm073619792
data_agm073619792
_cell_length_a     5.52130
_cell_length_b     6.23749
_cell_length_c     8.40542
_cell_angle_alpha  74.82788
_cell_angle_beta   79.35589
_cell_angle_gamma  81.08040
_cell_volume       272.83419
_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 0.60407 0.99139 0.05615 1.00000
  Li2 Li 0.60427 0.51402 0.96377 1.00000
  Li3 Li 0.42393 0.36132 0.67044 1.00000
  Li4 Li 0.74015 0.15671 0.37467 1.00000
  Li5 Li 0.96875 0.83715 0.67411 1.00000
  Li6 Li 0.16005 0.62462 0.34296 1.00000
  H1 H 0.80724 0.23926 0.06779 1.00000
  H2 H 0.26271 0.09289 0.64303 1.00000
  H3 H 0.47055 0.42455 0.41733 1.00000
  H4 H 0.83029 0.78186 0.91200 1.00000
  H5 H 0.01482 0.91195 0.43105 1.00000
  H6 H 0.74721 0.14062 0.65747 1.00000
  H7 H 0.64292 0.61066 0.71453 1.00000
  H8 H 0.41168 0.25129 0.91487 1.00000
  H9 H 0.85048 0.81300 0.24170 1.00000
  H10 H 0.49481 0.18312 0.23120 1.00000
  H11 H 0.34317 0.68526 0.09485 1.00000
  H12 H 0.11434 0.54428 0.60087 1.00000
  Au1 Au 0.10720 0.24402 0.99181 1.00000
  Au2 Au 0.45504 0.85394 0.68346 1.00000
  Au3 Au 0.65925 0.62272 0.33717 1.00000
  Au4 Au 0.08795 0.73188 0.00332 1.00000
  Au5 Au 0.26357 0.04534 0.34233 1.00000
  Au6 Au 0.93559 0.33819 0.63312 1.00000

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