Li5CuHO4
Alexandria ALEXAlex-ID: agm003280554 · 空间群: Pnma (#62)
基础信息
化学式
Li5CuHO4
Alex-ID
agm003280554
元素数
4
位点数
88
空间群
Pnma (#62)
晶系
orthorhombic
体积
841.15
ų
晶胞参数 a
8.7585
Å
晶胞参数 b
8.9636
Å
晶胞参数 c
10.7142
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
Li5CuHO4
Li
40.00 · 45.5%
Cu
8.00 · 9.1%
H
8.00 · 9.1%
O
32.00 · 36.4%
能量与稳定性
凸包上方能量
0.0663
eV/atom
形成能
-1.7483
eV/atom
校正后总能量
-448.2628
eV
原始总能量
-425.7895
eV
电子结构
间接带隙
0.3660
eV
直接带隙
0.3660
eV
费米能级态密度
-0.3899
总磁矩
7.8894
μB
其他信息
原型 ID
ABC4D5_3_spg62
分解产物
LiCuO LiHO Li3CuO3 Li2O
计算时间
2022-05-30 18:37:45.426470
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: agm003280554).
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 agm003280554
data_agm003280554
_cell_length_a 8.75853
_cell_length_b 8.96361
_cell_length_c 10.71425
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 841.15489
_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 0.41691 0.01513 0.20373 1.00000
Li2 Li 0.08309 0.01513 0.20373 1.00000
Li3 Li 0.93304 0.92367 0.42923 1.00000
Li4 Li 0.56696 0.92367 0.42923 1.00000
Li5 Li 0.25000 0.92265 0.42651 1.00000
Li6 Li 0.75000 0.88135 0.98034 1.00000
Li7 Li 0.42759 0.89336 0.98380 1.00000
Li8 Li 0.07241 0.89336 0.98380 1.00000
Li9 Li 0.41334 0.79536 0.62257 1.00000
Li10 Li 0.08666 0.79536 0.62257 1.00000
Li11 Li 0.91334 0.70464 0.12257 1.00000
Li12 Li 0.58666 0.70464 0.12257 1.00000
Li13 Li 0.92759 0.60664 0.48380 1.00000
Li14 Li 0.57241 0.60664 0.48380 1.00000
Li15 Li 0.25000 0.61865 0.48034 1.00000
Li16 Li 0.75000 0.57735 0.92651 1.00000
Li17 Li 0.43304 0.57633 0.92923 1.00000
Li18 Li 0.06696 0.57633 0.92923 1.00000
Li19 Li 0.91691 0.48487 0.70373 1.00000
Li20 Li 0.58309 0.48487 0.70373 1.00000
Li21 Li 0.41691 0.51513 0.29627 1.00000
Li22 Li 0.08309 0.51513 0.29627 1.00000
Li23 Li 0.93304 0.42367 0.07077 1.00000
Li24 Li 0.56696 0.42367 0.07077 1.00000
Li25 Li 0.25000 0.42265 0.07349 1.00000
Li26 Li 0.75000 0.38135 0.51966 1.00000
Li27 Li 0.42759 0.39336 0.51620 1.00000
Li28 Li 0.07241 0.39336 0.51620 1.00000
Li29 Li 0.41334 0.29536 0.87743 1.00000
Li30 Li 0.08666 0.29536 0.87743 1.00000
Li31 Li 0.91334 0.20464 0.37743 1.00000
Li32 Li 0.58666 0.20464 0.37743 1.00000
Li33 Li 0.92759 0.10664 0.01620 1.00000
Li34 Li 0.57241 0.10664 0.01620 1.00000
Li35 Li 0.25000 0.11865 0.01966 1.00000
Li36 Li 0.75000 0.07735 0.57349 1.00000
Li37 Li 0.06696 0.07633 0.57077 1.00000
Li38 Li 0.43304 0.07633 0.57077 1.00000
Li39 Li 0.91691 0.98487 0.79627 1.00000
Li40 Li 0.58309 0.98487 0.79627 1.00000
Cu1 Cu 0.75000 0.97953 0.22467 1.00000
Cu2 Cu 0.75000 0.78335 0.62161 1.00000
Cu3 Cu 0.25000 0.71665 0.12161 1.00000
Cu4 Cu 0.25000 0.52047 0.72467 1.00000
Cu5 Cu 0.75000 0.47953 0.27533 1.00000
Cu6 Cu 0.75000 0.28335 0.87839 1.00000
Cu7 Cu 0.25000 0.21665 0.37839 1.00000
Cu8 Cu 0.25000 0.02047 0.77533 1.00000
H1 H 0.42279 0.76574 0.30678 1.00000
H2 H 0.07721 0.76574 0.30678 1.00000
H3 H 0.92279 0.73426 0.80678 1.00000
H4 H 0.57721 0.73426 0.80678 1.00000
H5 H 0.42279 0.26574 0.19322 1.00000
H6 H 0.07721 0.26574 0.19322 1.00000
H7 H 0.92279 0.23426 0.69322 1.00000
H8 H 0.57721 0.23426 0.69322 1.00000
O1 O 0.25000 0.94438 0.61436 1.00000
O2 O 0.58890 0.92107 0.11827 1.00000
O3 O 0.91110 0.92107 0.11827 1.00000
O4 O 0.58890 0.92477 0.61992 1.00000
O5 O 0.91110 0.92477 0.61992 1.00000
O6 O 0.25000 0.92121 0.10489 1.00000
O7 O 0.93269 0.75881 0.89533 1.00000
O8 O 0.56731 0.75881 0.89533 1.00000
O9 O 0.43269 0.74119 0.39533 1.00000
O10 O 0.06731 0.74119 0.39533 1.00000
O11 O 0.75000 0.57879 0.60489 1.00000
O12 O 0.41110 0.57523 0.11992 1.00000
O13 O 0.08890 0.57523 0.11992 1.00000
O14 O 0.41110 0.57893 0.61827 1.00000
O15 O 0.08890 0.57893 0.61827 1.00000
O16 O 0.75000 0.55562 0.11436 1.00000
O17 O 0.25000 0.44438 0.88564 1.00000
O18 O 0.91110 0.42107 0.38173 1.00000
O19 O 0.58890 0.42107 0.38173 1.00000
O20 O 0.91110 0.42477 0.88008 1.00000
O21 O 0.58890 0.42477 0.88008 1.00000
O22 O 0.25000 0.42121 0.39511 1.00000
O23 O 0.93269 0.25881 0.60467 1.00000
O24 O 0.56731 0.25881 0.60467 1.00000
O25 O 0.43269 0.24119 0.10467 1.00000
O26 O 0.06731 0.24119 0.10467 1.00000
O27 O 0.75000 0.07879 0.89511 1.00000
O28 O 0.08890 0.07523 0.38008 1.00000
O29 O 0.41110 0.07523 0.38008 1.00000
O30 O 0.08890 0.07893 0.88173 1.00000
O31 O 0.41110 0.07893 0.88173 1.00000
O32 O 0.75000 0.05562 0.38564 1.00000
