Li12Ge7
Alexandria ALEXAlex-ID: agm006236907 · 空间群: Pnma (#62)
基础信息
化学式
Li12Ge7
Alex-ID
agm006236907
元素数
2
位点数
152
空间群
Pnma (#62)
晶系
orthorhombic
体积
2,534.39
ų
晶胞参数 a
8.6769
Å
晶胞参数 b
14.6044
Å
晶胞参数 c
19.9997
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
Li12Ge7
Li
96.00 · 63.2%
Ge
56.00 · 36.8%
能量与稳定性
凸包上方能量
0.0052
eV/atom
形成能
-0.3297
eV/atom
校正后总能量
-492.4171
eV
原始总能量
-492.4171
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0315
eV
费米能级态密度
9.0713
总磁矩
0.0000
μB
其他信息
原型 ID
A7B12_8_spg62
分解产物
Li2Ge LiGe
计算时间
2023-10-30 15:35:18
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: agm006236907).
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 agm006236907
data_agm006236907
_cell_length_a 8.67692
_cell_length_b 14.60445
_cell_length_c 19.99965
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2534.38853
_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 0.87673 0.33973 0.83384 1.00000
Li2 Li 0.12327 0.66027 0.16616 1.00000
Li3 Li 0.62327 0.83973 0.16616 1.00000
Li4 Li 0.12327 0.66027 0.33384 1.00000
Li5 Li 0.37673 0.16027 0.83384 1.00000
Li6 Li 0.87673 0.33973 0.66616 1.00000
Li7 Li 0.37673 0.16027 0.66616 1.00000
Li8 Li 0.62327 0.83973 0.33384 1.00000
Li9 Li 0.62881 0.63807 0.35642 1.00000
Li10 Li 0.37119 0.36193 0.64358 1.00000
Li11 Li 0.87119 0.13807 0.64358 1.00000
Li12 Li 0.37119 0.36193 0.85642 1.00000
Li13 Li 0.12881 0.86193 0.35642 1.00000
Li14 Li 0.62881 0.63807 0.14358 1.00000
Li15 Li 0.12881 0.86193 0.14358 1.00000
Li16 Li 0.87119 0.13807 0.85642 1.00000
Li17 Li 0.88582 0.65475 0.81354 1.00000
Li18 Li 0.11418 0.34525 0.18646 1.00000
Li19 Li 0.61418 0.15475 0.18646 1.00000
Li20 Li 0.11418 0.34525 0.31354 1.00000
Li21 Li 0.38582 0.84525 0.81354 1.00000
Li22 Li 0.88582 0.65475 0.68646 1.00000
Li23 Li 0.38582 0.84525 0.68646 1.00000
Li24 Li 0.61418 0.15475 0.31354 1.00000
Li25 Li 0.63007 0.73961 0.88764 1.00000
Li26 Li 0.36993 0.26039 0.11236 1.00000
Li27 Li 0.86993 0.23961 0.11236 1.00000
Li28 Li 0.36993 0.26039 0.38764 1.00000
Li29 Li 0.13007 0.76039 0.88764 1.00000
Li30 Li 0.63007 0.73961 0.61236 1.00000
Li31 Li 0.13007 0.76039 0.61236 1.00000
Li32 Li 0.86993 0.23961 0.38764 1.00000
Li33 Li 0.62910 0.93354 0.97502 1.00000
Li34 Li 0.37090 0.06646 0.02498 1.00000
Li35 Li 0.87090 0.43354 0.02498 1.00000
Li36 Li 0.37090 0.06646 0.47502 1.00000
Li37 Li 0.12910 0.56646 0.97502 1.00000
Li38 Li 0.62910 0.93354 0.52498 1.00000
Li39 Li 0.12910 0.56646 0.52498 1.00000
Li40 Li 0.87090 0.43354 0.47502 1.00000
Li41 Li 0.66523 0.16241 0.75000 1.00000
Li42 Li 0.33477 0.83759 0.25000 1.00000
Li43 Li 0.83477 0.66241 0.25000 1.00000
Li44 Li 0.16523 0.33759 0.75000 1.00000
Li45 Li 0.84528 0.50344 0.88726 1.00000
Li46 Li 0.15472 0.49656 0.11274 1.00000
Li47 Li 0.65472 0.00344 0.11274 1.00000
Li48 Li 0.15472 0.49656 0.38726 1.00000
Li49 Li 0.34528 0.99656 0.88726 1.00000
Li50 Li 0.84528 0.50344 0.61274 1.00000
Li51 Li 0.34528 0.99656 0.61274 1.00000
Li52 Li 0.65472 0.00344 0.38726 1.00000
Li53 Li 0.62899 0.75818 0.46744 1.00000
Li54 Li 0.37101 0.24182 0.53256 1.00000
Li55 Li 0.87101 0.25818 0.53256 1.00000
Li56 Li 0.37101 0.24182 0.96744 1.00000
Li57 Li 0.12899 0.74182 0.46744 1.00000
Li58 Li 0.62899 0.75818 0.03256 1.00000
Li59 Li 0.12899 0.74182 0.03256 1.00000
Li60 Li 0.87101 0.25818 0.96744 1.00000
Li61 Li 0.64153 0.96879 0.83182 1.00000
Li62 Li 0.35847 0.03121 0.16818 1.00000
Li63 Li 0.85847 0.46879 0.16818 1.00000
Li64 Li 0.35847 0.03121 0.33182 1.00000
Li65 Li 0.14153 0.53121 0.83182 1.00000
Li66 Li 0.64153 0.96879 0.66818 1.00000
Li67 Li 0.14153 0.53121 0.66818 1.00000
Li68 Li 0.85847 0.46879 0.33182 1.00000
Li69 Li 0.99952 0.97303 0.87347 1.00000
Li70 Li 0.00048 0.02697 0.12653 1.00000
Li71 Li 0.50048 0.47303 0.12653 1.00000
Li72 Li 0.00048 0.02697 0.37347 1.00000
Li73 Li 0.49952 0.52697 0.87347 1.00000
Li74 Li 0.99952 0.97303 0.62653 1.00000
Li75 Li 0.49952 0.52697 0.62653 1.00000
Li76 Li 0.50048 0.47303 0.37347 1.00000
Li77 Li 0.87026 0.83787 0.81151 1.00000
Li78 Li 0.12974 0.16213 0.18849 1.00000
Li79 Li 0.62974 0.33787 0.18849 1.00000
Li80 Li 0.12974 0.16213 0.31151 1.00000
Li81 Li 0.37026 0.66213 0.81151 1.00000
Li82 Li 0.87026 0.83787 0.68849 1.00000
Li83 Li 0.37026 0.66213 0.68849 1.00000
Li84 Li 0.62974 0.33787 0.31151 1.00000
Li85 Li 0.61077 0.37127 0.75000 1.00000
Li86 Li 0.38923 0.62873 0.25000 1.00000
Li87 Li 0.88923 0.87127 0.25000 1.00000
Li88 Li 0.11077 0.12873 0.75000 1.00000
Li89 Li 0.63258 0.56872 0.99502 1.00000
Li90 Li 0.36742 0.43128 0.00498 1.00000
Li91 Li 0.86742 0.06872 0.00498 1.00000
Li92 Li 0.36742 0.43128 0.49502 1.00000
Li93 Li 0.13258 0.93128 0.99502 1.00000
Li94 Li 0.63258 0.56872 0.50498 1.00000
Li95 Li 0.13258 0.93128 0.50498 1.00000
Li96 Li 0.86742 0.06872 0.49502 1.00000
Ge1 Ge 0.88173 0.66354 0.94688 1.00000
Ge2 Ge 0.11827 0.33646 0.05312 1.00000
Ge3 Ge 0.61827 0.16354 0.05312 1.00000
Ge4 Ge 0.11827 0.33646 0.44688 1.00000
Ge5 Ge 0.38173 0.83646 0.94688 1.00000
Ge6 Ge 0.88173 0.66354 0.55312 1.00000
Ge7 Ge 0.38173 0.83646 0.55312 1.00000
Ge8 Ge 0.61827 0.16354 0.44688 1.00000
Ge9 Ge 0.88959 0.48722 0.75000 1.00000
Ge10 Ge 0.11041 0.51278 0.25000 1.00000
Ge11 Ge 0.61041 0.98722 0.25000 1.00000
Ge12 Ge 0.38959 0.01278 0.75000 1.00000
Ge13 Ge 0.87670 0.75232 0.36364 1.00000
Ge14 Ge 0.12330 0.24768 0.63636 1.00000
Ge15 Ge 0.62330 0.25232 0.63636 1.00000
Ge16 Ge 0.12330 0.24768 0.86364 1.00000
Ge17 Ge 0.37670 0.74768 0.36364 1.00000
Ge18 Ge 0.87670 0.75232 0.13636 1.00000
Ge19 Ge 0.37670 0.74768 0.13636 1.00000
Ge20 Ge 0.62330 0.25232 0.86364 1.00000
Ge21 Ge 0.86857 0.89018 0.43785 1.00000
Ge22 Ge 0.13143 0.10982 0.56215 1.00000
Ge23 Ge 0.63143 0.39018 0.56215 1.00000
Ge24 Ge 0.13143 0.10982 0.93785 1.00000
Ge25 Ge 0.36857 0.60982 0.43785 1.00000
Ge26 Ge 0.86857 0.89018 0.06215 1.00000
Ge27 Ge 0.36857 0.60982 0.06215 1.00000
Ge28 Ge 0.63143 0.39018 0.93785 1.00000
Ge29 Ge 0.87901 0.83474 0.94373 1.00000
Ge30 Ge 0.12099 0.16526 0.05627 1.00000
Ge31 Ge 0.62099 0.33474 0.05627 1.00000
Ge32 Ge 0.12099 0.16526 0.44373 1.00000
Ge33 Ge 0.37901 0.66526 0.94373 1.00000
Ge34 Ge 0.87901 0.83474 0.55627 1.00000
Ge35 Ge 0.37901 0.66526 0.55627 1.00000
Ge36 Ge 0.62099 0.33474 0.44373 1.00000
Ge37 Ge 0.62921 0.74879 0.75000 1.00000
Ge38 Ge 0.37079 0.25121 0.25000 1.00000
Ge39 Ge 0.87079 0.24879 0.25000 1.00000
Ge40 Ge 0.12921 0.75121 0.75000 1.00000
Ge41 Ge 0.63423 0.57407 0.75000 1.00000
Ge42 Ge 0.36577 0.42593 0.25000 1.00000
Ge43 Ge 0.86577 0.07407 0.25000 1.00000
Ge44 Ge 0.13423 0.92593 0.75000 1.00000
Ge45 Ge 0.89353 0.60901 0.43300 1.00000
Ge46 Ge 0.10647 0.39099 0.56700 1.00000
Ge47 Ge 0.60647 0.10901 0.56700 1.00000
Ge48 Ge 0.10647 0.39099 0.93300 1.00000
Ge49 Ge 0.39353 0.89099 0.43300 1.00000
Ge50 Ge 0.89353 0.60901 0.06700 1.00000
Ge51 Ge 0.39353 0.89099 0.06700 1.00000
Ge52 Ge 0.60647 0.10901 0.93300 1.00000
Ge53 Ge 0.37582 0.49191 0.75000 1.00000
Ge54 Ge 0.62418 0.50809 0.25000 1.00000
Ge55 Ge 0.12418 0.99191 0.25000 1.00000
Ge56 Ge 0.87582 0.00809 0.75000 1.00000
