LiMn(Ni15O16)2
Alexandria ALEXAlex-ID: agm021908651 · 空间群: P4/mmm (#123)
基础信息
化学式
LiMn(Ni15O16)2
Alex-ID
agm021908651
元素数
4
位点数
64
空间群
P4/mmm (#123)
晶系
tetragonal
体积
603.75
ų
晶胞参数 a
8.4399
Å
晶胞参数 b
8.4399
Å
晶胞参数 c
8.4759
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
LiMn(Ni15O16)2
Li
1.00 · 1.6%
Mn
1.00 · 1.6%
Ni
30.00 · 46.9%
O
32.00 · 50.0%
能量与稳定性
凸包上方能量
0.0058
eV/atom
形成能
-0.9516
eV/atom
校正后总能量
-404.1625
eV
原始总能量
-315.0883
eV
电子结构
间接带隙
0.5373
eV
直接带隙
0.5373
eV
费米能级态密度
-0.2143
总磁矩
55.9998
μB
其他信息
原型 ID
ABC30D32_1_spg123
分解产物
Li2MnO3 Mn3O4 Ni NiO
计算时间
2024-09-04 19:20:48.373928
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: agm021908651).
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 agm021908651
data_agm021908651
_cell_length_a 8.43986
_cell_length_b 8.43986
_cell_length_c 8.47589
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 603.74744
_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 0.50000 0.50000 0.00000 1.00000
Mn1 Mn 0.00000 0.00000 0.00000 1.00000
Ni1 Ni 0.00000 0.50000 0.00000 1.00000
Ni2 Ni 0.50000 0.00000 0.00000 1.00000
Ni3 Ni 0.00000 0.00000 0.50000 1.00000
Ni4 Ni 0.00000 0.50000 0.50000 1.00000
Ni5 Ni 0.50000 0.00000 0.50000 1.00000
Ni6 Ni 0.50000 0.50000 0.50000 1.00000
Ni7 Ni 0.25491 0.25491 0.00000 1.00000
Ni8 Ni 0.25491 0.74509 0.00000 1.00000
Ni9 Ni 0.74509 0.25491 0.00000 1.00000
Ni10 Ni 0.74509 0.74509 0.00000 1.00000
Ni11 Ni 0.25098 0.25098 0.50000 1.00000
Ni12 Ni 0.25098 0.74902 0.50000 1.00000
Ni13 Ni 0.74902 0.25098 0.50000 1.00000
Ni14 Ni 0.74902 0.74902 0.50000 1.00000
Ni15 Ni 0.00000 0.25114 0.25252 1.00000
Ni16 Ni 0.00000 0.74886 0.25252 1.00000
Ni17 Ni 0.50000 0.25285 0.24823 1.00000
Ni18 Ni 0.50000 0.74715 0.24823 1.00000
Ni19 Ni 0.00000 0.25114 0.74748 1.00000
Ni20 Ni 0.00000 0.74886 0.74748 1.00000
Ni21 Ni 0.50000 0.25285 0.75177 1.00000
Ni22 Ni 0.50000 0.74715 0.75177 1.00000
Ni23 Ni 0.25114 0.00000 0.25252 1.00000
Ni24 Ni 0.25285 0.50000 0.24823 1.00000
Ni25 Ni 0.74886 0.00000 0.25252 1.00000
Ni26 Ni 0.74715 0.50000 0.24823 1.00000
Ni27 Ni 0.25114 0.00000 0.74748 1.00000
Ni28 Ni 0.25285 0.50000 0.75177 1.00000
Ni29 Ni 0.74886 0.00000 0.74748 1.00000
Ni30 Ni 0.74715 0.50000 0.75177 1.00000
O1 O 0.00000 0.00000 0.25646 1.00000
O2 O 0.00000 0.50000 0.24812 1.00000
O3 O 0.50000 0.00000 0.24812 1.00000
O4 O 0.50000 0.50000 0.25540 1.00000
O5 O 0.00000 0.00000 0.74354 1.00000
O6 O 0.00000 0.50000 0.75188 1.00000
O7 O 0.50000 0.00000 0.75188 1.00000
O8 O 0.50000 0.50000 0.74460 1.00000
O9 O 0.24901 0.24901 0.24920 1.00000
O10 O 0.24901 0.75099 0.24920 1.00000
O11 O 0.75099 0.24901 0.24920 1.00000
O12 O 0.75099 0.75099 0.24920 1.00000
O13 O 0.24901 0.24901 0.75080 1.00000
O14 O 0.24901 0.75099 0.75080 1.00000
O15 O 0.75099 0.24901 0.75080 1.00000
O16 O 0.75099 0.75099 0.75080 1.00000
O17 O 0.00000 0.23598 0.00000 1.00000
O18 O 0.00000 0.76402 0.00000 1.00000
O19 O 0.50000 0.24162 0.00000 1.00000
O20 O 0.50000 0.75838 0.00000 1.00000
O21 O 0.00000 0.25094 0.50000 1.00000
O22 O 0.00000 0.74906 0.50000 1.00000
O23 O 0.50000 0.24813 0.50000 1.00000
O24 O 0.50000 0.75187 0.50000 1.00000
O25 O 0.23598 0.00000 0.00000 1.00000
O26 O 0.24162 0.50000 0.00000 1.00000
O27 O 0.76402 0.00000 0.00000 1.00000
O28 O 0.75838 0.50000 0.00000 1.00000
O29 O 0.25094 0.00000 0.50000 1.00000
O30 O 0.24813 0.50000 0.50000 1.00000
O31 O 0.74906 0.00000 0.50000 1.00000
O32 O 0.75187 0.50000 0.50000 1.00000
