LiH

Alexandria ALEX

Alex-ID: agm070910673 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiH

Alex-ID

agm070910673

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

223.12

Å³

晶胞参数 a

2.9346

晶胞参数 b

7.6521

晶胞参数 c

10.0148

α 角

88.27

β 角

83.45

γ 角

87.38

组成

元素组成（原子分数）

组成信息

化学式

LiH

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.1626

eV/atom

形成能

-0.3170

eV/atom

校正后总能量

-69.4514

原始总能量

-69.4514

电子结构

间接带隙

0.5582

直接带隙

0.6587

费米能级态密度

-0.0558

总磁矩

0.0000

μB

其他信息

原型 ID

AB_12667_spg1

分解产物

LiH

计算时间

2025-05-28 06:23:42

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: agm070910673).

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 agm070910673
data_agm070910673
_cell_length_a     2.93456
_cell_length_b     7.65214
_cell_length_c     10.01476
_cell_angle_alpha  88.26789
_cell_angle_beta   83.44955
_cell_angle_gamma  87.38349
_cell_volume       223.11631
_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 0.45555 0.51252 0.39869 1.00000
  Li2 Li 0.40477 0.97334 0.59502 1.00000
  Li3 Li 0.97548 0.06911 0.82575 1.00000
  Li4 Li 0.55508 0.39781 0.17668 1.00000
  Li5 Li 0.16413 0.44534 0.93910 1.00000
  Li6 Li 0.59634 0.33641 0.68916 1.00000
  Li7 Li 0.22662 0.06507 0.05731 1.00000
  Li8 Li 0.99784 0.23718 0.45804 1.00000
  Li9 Li 0.62019 0.01440 0.30939 1.00000
  Li10 Li 0.57167 0.77477 0.88603 1.00000
  Li11 Li 0.01373 0.72408 0.12541 1.00000
  Li12 Li 0.96880 0.63196 0.67247 1.00000
  H1 H 0.03363 0.89283 0.95728 1.00000
  H2 H 0.52189 0.26708 0.34910 1.00000
  H3 H 0.88904 0.47785 0.53329 1.00000
  H4 H 0.42615 0.55076 0.77473 1.00000
  H5 H 0.84769 0.86607 0.71011 1.00000
  H6 H 0.54895 0.73719 0.46804 1.00000
  H7 H 0.99852 0.53653 0.26032 1.00000
  H8 H 0.18093 0.92834 0.20940 1.00000
  H9 H 0.15665 0.19200 0.66172 1.00000
  H10 H 0.31620 0.77543 0.44948 1.00000
  H11 H 0.94979 0.00184 0.46545 1.00000
  H12 H 0.58036 0.59208 0.02802 1.00000

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