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K2LiCuH4

Alexandria ALEX

Alex-ID: agm004769719 · 空间群: Fddd (#70)

基础信息

化学式
K2LiCuH4
Alex-ID
agm004769719
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
262.10
ų
晶胞参数 a
4.6808
Å
晶胞参数 b
6.0362
Å
晶胞参数 c
10.3324
Å
α 角
84.96
°
β 角
76.91
°
γ 角
67.19
°

组成

元素组成(原子分数)
组成信息
化学式
K2LiCuH4
K
4.00 · 25.0%
Li
2.00 · 12.5%
Cu
2.00 · 12.5%
H
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0176
eV/atom
形成能
-0.2688
eV/atom
校正后总能量
-46.7757
eV
原始总能量
-46.7757
eV

电子结构

间接带隙
2.1992
eV
直接带隙
2.2190
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_363_spg70

分解产物

KH KCuH2 LiH

计算时间

2022-07-14 08:53:11.180894

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: agm004769719).

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 agm004769719
data_agm004769719
_cell_length_a     4.68082
_cell_length_b     6.03618
_cell_length_c     10.33241
_cell_angle_alpha  84.96147
_cell_angle_beta   76.90821
_cell_angle_gamma  67.18662
_cell_volume       262.10305
_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 0.17410 1.00000 0.65179 1.00000
  K2 K 0.82590 0.00000 0.34821 1.00000
  K3 K 0.57590 0.50000 0.84821 1.00000
  K4 K 0.92410 0.50000 0.15179 1.00000
  Li1 Li 0.75000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.25000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  H1 H 0.32000 0.82722 0.08849 1.00000
  H2 H 0.23571 0.17278 0.91151 1.00000
  H3 H 0.85277 0.82722 0.91151 1.00000
  H4 H 0.59151 0.17278 0.08849 1.00000
  H5 H 0.43000 0.67278 0.41151 1.00000
  H6 H 0.51429 0.32722 0.58849 1.00000
  H7 H 0.89723 0.67278 0.58849 1.00000
  H8 H 0.15849 0.32722 0.41151 1.00000
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