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KLi3H4

Alexandria ALEX

Alex-ID: agm095016583 · 空间群: P2/c (#13)

基础信息

化学式
KLi3H4
Alex-ID
agm095016583
元素数
3
位点数
16
空间群
P2/c (#13)
晶系
monoclinic
体积
189.25
ų
晶胞参数 a
5.0405
Å
晶胞参数 b
5.2361
Å
晶胞参数 c
7.6445
Å
α 角
89.94
°
β 角
90.16
°
γ 角
110.28
°

组成

元素组成(原子分数)
组成信息
化学式
KLi3H4
K
2.00 · 12.5%
Li
6.00 · 37.5%
H
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0678
eV/atom
形成能
-0.3587
eV/atom
校正后总能量
-45.3447
eV
原始总能量
-45.3447
eV

电子结构

间接带隙
3.3087
eV
直接带隙
3.6699
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_13_spg13

分解产物

LiH KH

计算时间

2025-05-27 16:36:22

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: agm095016583).

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 agm095016583
data_agm095016583
_cell_length_a     5.04052
_cell_length_b     5.23611
_cell_length_c     7.64445
_cell_angle_alpha  89.94375
_cell_angle_beta   90.16400
_cell_angle_gamma  110.27869
_cell_volume       189.25171
_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
  K1 K 0.99504 0.74758 0.12118 1.00000
  K2 K 0.00454 0.25203 0.87883 1.00000
  Li1 Li 0.00031 0.74989 0.59275 1.00000
  Li2 Li 0.99960 0.25003 0.40726 1.00000
  Li3 Li 0.50079 0.24967 0.61429 1.00000
  Li4 Li 0.49913 0.75039 0.38571 1.00000
  Li5 Li 0.50085 0.74996 0.71911 1.00000
  Li6 Li 0.49910 0.25001 0.28089 1.00000
  H1 H 0.70515 0.55013 0.79450 1.00000
  H2 H 0.29521 0.45021 0.20546 1.00000
  H3 H 0.29319 0.94619 0.79403 1.00000
  H4 H 0.70716 0.05416 0.20599 1.00000
  H5 H 0.75067 0.99517 0.57769 1.00000
  H6 H 0.24929 0.00471 0.42223 1.00000
  H7 H 0.25025 0.50514 0.57695 1.00000
  H8 H 0.74971 0.49474 0.42314 1.00000
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