基础信息
化学式
Li7RuN4
MP-ID
mp-1245358
元素数
3
位点数
96
密度
2.9310
g/cm³
体积
932.22
ų
晶胞参数 a
9.7688
Å
晶胞参数 b
9.7688
Å
晶胞参数 c
9.7688
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P-43n
点群
-43m
晶体系统
Cubic
Bravais 格子
cP
稳定性
No
堆积分数
0.5236
能量属性
形成能/原子
-0.46072
eV/atom
能量/原子
-5.12655
eV/atom
凸包距离
0.0235
eV/atom
未修正能量
-5.0062
eV/atom
体积/原子
9.71
ų
c/a 比
1.0000
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
8.0000
μB
磁有序
FM
磁性位点数
8
磁化强度/体积
0.008580
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
Li · 0.583
元素家族
N/A
溶质分数
0.417
间隙分数
0.333
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.573
家族
Interstitial Alloy
基质元素
Li · 0.583
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1245358
参考引用
The crystal structure and related material properties of Li7RuN4 were obtained from the Materials Project database (MP-ID: mp-1245358, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
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拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Li7RuN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.76876761
_cell_length_b 9.76876761
_cell_length_c 9.76876761
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li7RuN4
_chemical_formula_sum 'Li56 Ru8 N32'
_cell_volume 932.22197192
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 -0.00000000 0.00000000 0.50000000 1.0
Li Li1 1 -0.00000000 0.50000000 0.00000000 1.0
Li Li2 1 0.50000000 0.00000000 0.00000000 1.0
Li Li3 1 0.50000000 0.00000000 0.50000000 1.0
Li Li4 1 0.50000000 0.50000000 0.00000000 1.0
Li Li5 1 -0.00000000 0.50000000 0.50000000 1.0
Li Li6 1 -0.00000000 0.50000000 0.25000000 1.0
Li Li7 1 0.50000000 0.75000000 0.00000000 1.0
Li Li8 1 0.25000000 0.00000000 0.50000000 1.0
Li Li9 1 0.50000000 0.25000000 0.00000000 1.0
Li Li10 1 0.75000000 0.00000000 0.50000000 1.0
Li Li11 1 -0.00000000 0.50000000 0.75000000 1.0
Li Li12 1 0.26545471 0.73454529 0.26545471 1.0
Li Li13 1 0.73454529 0.26545471 0.26545471 1.0
Li Li14 1 0.26545471 0.26545471 0.73454529 1.0
Li Li15 1 0.73454529 0.73454529 0.73454529 1.0
Li Li16 1 0.76545471 0.76545471 0.23454529 1.0
Li Li17 1 0.23454529 0.76545471 0.76545471 1.0
Li Li18 1 0.76545471 0.23454529 0.76545471 1.0
Li Li19 1 0.23454529 0.23454529 0.23454529 1.0
Li Li20 1 0.50000000 0.50000000 0.23664548 1.0
Li Li21 1 0.50000000 0.76335452 0.50000000 1.0
Li Li22 1 0.23664548 0.50000000 0.50000000 1.0
Li Li23 1 0.50000000 0.23664548 0.50000000 1.0
Li Li24 1 0.76335452 0.50000000 0.50000000 1.0
Li Li25 1 0.50000000 0.50000000 0.76335452 1.0
Li Li26 1 -0.00000000 0.73664548 0.00000000 1.0
Li Li27 1 -0.00000000 0.00000000 0.26335452 1.0
Li Li28 1 0.73664548 0.00000000 0.00000000 1.0
Li Li29 1 -0.00000000 0.00000000 0.73664548 1.0
Li Li30 1 0.26335452 0.00000000 0.00000000 1.0
Li Li31 1 -0.00000000 0.26335452 0.00000000 1.0
Li Li32 1 0.51692002 0.73818362 0.24802991 1.0
Li Li33 1 0.26181638 0.75197009 0.51692002 1.0
Li Li34 1 0.24802991 0.48307998 0.26181638 1.0
Li Li35 1 0.48307998 0.26181638 0.24802991 1.0
Li Li36 1 0.73818362 0.24802991 0.51692002 1.0
Li Li37 1 0.75197009 0.51692002 0.26181638 1.0
Li Li38 1 0.51692002 0.26181638 0.75197009 1.0
Li Li39 1 0.26181638 0.24802991 0.48307998 1.0
Li Li40 1 0.24802991 0.51692002 0.73818362 1.0
Li Li41 1 0.48307998 0.73818362 0.75197009 1.0
Li Li42 1 0.73818362 0.75197009 0.48307998 1.0
Li Li43 1 0.75197009 0.48307998 0.73818362 1.0
Li Li44 1 0.01692002 0.74802991 0.23818362 1.0
Li Li45 1 0.76181638 0.01692002 0.25197009 1.0
Li Li46 1 0.74802991 0.76181638 0.98307998 1.0
Li Li47 1 0.98307998 0.74802991 0.76181638 1.0
Li Li48 1 0.23818362 0.01692002 0.74802991 1.0
Li Li49 1 0.25197009 0.76181638 0.01692002 1.0
Li Li50 1 0.01692002 0.25197009 0.76181638 1.0
Li Li51 1 0.76181638 0.98307998 0.74802991 1.0
Li Li52 1 0.74802991 0.23818362 0.01692002 1.0
Li Li53 1 0.98307998 0.25197009 0.23818362 1.0
Li Li54 1 0.23818362 0.98307998 0.25197009 1.0
Li Li55 1 0.25197009 0.23818362 0.98307998 1.0
Ru Ru56 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru57 1 -0.00000000 0.00000000 0.00000000 1.0
Ru Ru58 1 0.50000000 0.00000000 0.25000000 1.0
Ru Ru59 1 -0.00000000 0.75000000 0.50000000 1.0
Ru Ru60 1 0.25000000 0.50000000 0.00000000 1.0
Ru Ru61 1 -0.00000000 0.25000000 0.50000000 1.0
Ru Ru62 1 0.75000000 0.50000000 0.00000000 1.0
Ru Ru63 1 0.50000000 0.00000000 0.75000000 1.0
N N64 1 0.38582973 0.61417027 0.38582973 1.0
N N65 1 0.61417027 0.38582973 0.38582973 1.0
N N66 1 0.38582973 0.38582973 0.61417027 1.0
N N67 1 0.61417027 0.61417027 0.61417027 1.0
N N68 1 0.88582973 0.88582973 0.11417027 1.0
N N69 1 0.11417027 0.88582973 0.88582973 1.0
N N70 1 0.88582973 0.11417027 0.88582973 1.0
N N71 1 0.11417027 0.11417027 0.11417027 1.0
N N72 1 0.38662720 0.87859903 0.13829989 1.0
N N73 1 0.12140097 0.86170011 0.38662720 1.0
N N74 1 0.13829989 0.61337280 0.12140097 1.0
N N75 1 0.61337280 0.12140097 0.13829989 1.0
N N76 1 0.87859903 0.13829989 0.38662720 1.0
N N77 1 0.86170011 0.38662720 0.12140097 1.0
N N78 1 0.38662720 0.12140097 0.86170011 1.0
N N79 1 0.12140097 0.13829989 0.61337280 1.0
N N80 1 0.13829989 0.38662720 0.87859903 1.0
N N81 1 0.61337280 0.87859903 0.86170011 1.0
N N82 1 0.87859903 0.86170011 0.61337280 1.0
N N83 1 0.86170011 0.61337280 0.87859903 1.0
N N84 1 0.88662720 0.63829989 0.37859903 1.0
N N85 1 0.62140097 0.88662720 0.36170011 1.0
N N86 1 0.63829989 0.62140097 0.11337280 1.0
N N87 1 0.11337280 0.63829989 0.62140097 1.0
N N88 1 0.37859903 0.88662720 0.63829989 1.0
N N89 1 0.36170011 0.62140097 0.88662720 1.0
N N90 1 0.88662720 0.36170011 0.62140097 1.0
N N91 1 0.62140097 0.11337280 0.63829989 1.0
N N92 1 0.63829989 0.37859903 0.88662720 1.0
N N93 1 0.11337280 0.36170011 0.37859903 1.0
N N94 1 0.37859903 0.11337280 0.36170011 1.0
N N95 1 0.36170011 0.37859903 0.11337280 1.0