LiP7
Alexandria ALEXAlex-ID: agm003282007 · 空间群: I4_1/acd (#142)
基础信息
化学式
LiP7
Alex-ID
agm003282007
元素数
2
位点数
64
空间群
I4_1/acd (#142)
晶系
tetragonal
体积
1,379.76
ų
晶胞参数 a
12.1680
Å
晶胞参数 b
12.1680
Å
晶胞参数 c
12.1680
Å
α 角
75.29
°
β 角
68.10
°
γ 角
111.90
°
组成
元素组成（原子分数）
组成信息
化学式
LiP7
Li
8.00 · 12.5%
P
56.00 · 87.5%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.1571
eV/atom
校正后总能量
-328.3204
eV
原始总能量
-328.3204
eV
电子结构
间接带隙
1.6449
eV
直接带隙
1.6894
eV
费米能级态密度
-0.0001
总磁矩
0.0000
μB
其他信息
原型 ID
AB7_28_spg142
分解产物
LiP7
计算时间
2022-05-14 17:51:39.282011
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: agm003282007).
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
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm003282007
data_agm003282007
_cell_length_a 12.16798
_cell_length_b 12.16798
_cell_length_c 12.16798
_cell_angle_alpha 75.28902
_cell_angle_beta 68.09749
_cell_angle_gamma 111.90251
_cell_volume 1379.76277
_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 0.73787 0.11893 0.88107 1.00000
Li2 Li 0.26213 0.38107 0.61893 1.00000
Li3 Li 0.50000 0.36893 0.86893 1.00000
Li4 Li 0.50000 0.63107 0.13107 1.00000
Li5 Li 0.76213 0.13107 0.36893 1.00000
Li6 Li 0.23787 0.86893 0.63107 1.00000
Li7 Li 0.00000 0.88107 0.38107 1.00000
Li8 Li 0.00000 0.61893 0.11893 1.00000
P1 P 0.38357 0.11565 0.91161 1.00000
P2 P 0.61643 0.70482 0.26792 1.00000
P3 P 0.47274 0.33839 0.54518 1.00000
P4 P 0.52726 0.98208 0.13435 1.00000
P5 P 0.52726 0.04518 0.83839 1.00000
P6 P 0.47274 0.63435 0.48208 1.00000
P7 P 0.38357 0.76792 0.20482 1.00000
P8 P 0.61643 0.41161 0.61565 1.00000
P9 P 0.11643 0.13435 0.33839 1.00000
P10 P 0.88357 0.54518 0.98208 1.00000
P11 P 0.02726 0.91161 0.70482 1.00000
P12 P 0.97274 0.26792 0.11565 1.00000
P13 P 0.97274 0.20482 0.41161 1.00000
P14 P 0.02726 0.61565 0.76792 1.00000
P15 P 0.11643 0.48208 0.04518 1.00000
P16 P 0.88357 0.83839 0.63435 1.00000
P17 P 0.24663 0.03679 0.83767 1.00000
P18 P 0.75337 0.91570 0.20983 1.00000
P19 P 0.62553 0.41233 0.33430 1.00000
P20 P 0.37447 0.04017 0.21321 1.00000
P21 P 0.37447 0.83430 0.91233 1.00000
P22 P 0.62553 0.71321 0.54017 1.00000
P23 P 0.24663 0.70983 0.41570 1.00000
P24 P 0.75337 0.33767 0.53679 1.00000
P25 P 0.25337 0.21321 0.41233 1.00000
P26 P 0.74663 0.33430 0.04017 1.00000
P27 P 0.87447 0.83767 0.91570 1.00000
P28 P 0.12553 0.20983 0.03679 1.00000
P29 P 0.12553 0.41570 0.33767 1.00000
P30 P 0.87447 0.53679 0.70983 1.00000
P31 P 0.25337 0.54017 0.83430 1.00000
P32 P 0.74663 0.91233 0.71321 1.00000
P33 P 0.59464 0.12475 0.62322 1.00000
P34 P 0.40536 0.78215 0.46988 1.00000
P35 P 0.75203 0.62678 0.46785 1.00000
P36 P 0.24797 0.78012 0.12525 1.00000
P37 P 0.24797 0.96785 0.12678 1.00000
P38 P 0.75203 0.62525 0.28012 1.00000
P39 P 0.59464 0.96988 0.28215 1.00000
P40 P 0.40536 0.12322 0.62475 1.00000
P41 P 0.90536 0.12525 0.62678 1.00000
P42 P 0.09464 0.46785 0.78012 1.00000
P43 P 0.74797 0.62322 0.78215 1.00000
P44 P 0.25203 0.46988 0.12475 1.00000
P45 P 0.25203 0.28215 0.12322 1.00000
P46 P 0.74797 0.62475 0.96988 1.00000
P47 P 0.90536 0.28012 0.96785 1.00000
P48 P 0.09464 0.12678 0.62525 1.00000
P49 P 0.78939 0.37500 0.33561 1.00000
P50 P 0.21061 0.87500 0.41439 1.00000
P51 P 0.78939 0.91439 0.37500 1.00000
P52 P 0.21061 0.83561 0.87500 1.00000
P53 P 0.71061 0.87500 0.91439 1.00000
P54 P 0.28939 0.37500 0.83561 1.00000
P55 P 0.71061 0.33561 0.87500 1.00000
P56 P 0.28939 0.41439 0.37500 1.00000
