Li(H3N)4
传统材料 TRAMP-ID: mp-707454 · 空间群: I-43d (#220)
基础信息
化学式
Li(H3N)4
MP-ID
mp-707454
元素数
3
位点数
136
密度
0.6388
g/cm³
体积
1,561.09
ų
晶胞参数 a
12.6576
Å
晶胞参数 b
12.6576
Å
晶胞参数 c
12.6576
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
空间群
I-43d
点群
-43m
晶体系统
Cubic
Bravais 格子
cI
稳定性
No
堆积分数
0.6802
能量属性
形成能/原子
-0.41663
eV/atom
能量/原子
-4.88745
eV/atom
凸包距离
0.0281
eV/atom
未修正能量
-4.8025
eV/atom
体积/原子
11.48
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
No
总磁矩
0.0004
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
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
H · 0.706
元素家族
N/A
溶质分数
0.294
间隙分数
0.235
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.655
家族
Interstitial Alloy
基质元素
H · 0.706
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-707454
参考引用
The crystal structure and related material properties of Li(H3N)4 were obtained from the Materials Project database (MP-ID: mp-707454, 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_Li(H3N)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.65756057
_cell_length_b 12.65756057
_cell_length_c 12.65756057
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(H3N)4
_chemical_formula_sum 'Li8 H96 N32'
_cell_volume 1561.09075464
_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 0.50000000 0.00000000 0.75635000 1.0
Li Li1 1 0.75635000 0.50000000 0.00000000 1.0
Li Li2 1 0.00000000 0.75635000 0.50000000 1.0
Li Li3 1 0.74365000 0.74365000 0.74365000 1.0
Li Li4 1 0.25635000 0.50000000 0.00000000 1.0
Li Li5 1 0.50000000 0.00000000 0.25635000 1.0
Li Li6 1 0.00000000 0.25635000 0.50000000 1.0
Li Li7 1 0.24365000 0.24365000 0.24365000 1.0
H H8 1 0.45887000 0.05082500 0.56337200 1.0
H H9 1 0.51254700 0.44917500 0.90804500 1.0
H H10 1 0.04113000 0.60450200 0.59195500 1.0
H H11 1 0.98745300 0.89549800 0.93662800 1.0
H H12 1 0.06337200 0.55082500 0.95887000 1.0
H H13 1 0.40804500 0.94917500 0.01254700 1.0
H H14 1 0.09195500 0.10450200 0.54113000 1.0
H H15 1 0.43662800 0.39549800 0.48745300 1.0
H H16 1 0.56337200 0.45887000 0.05082500 1.0
H H17 1 0.90804500 0.51254700 0.44917500 1.0
H H18 1 0.59195500 0.04113000 0.60450200 1.0
H H19 1 0.93662800 0.98745300 0.89549800 1.0
H H20 1 0.95887000 0.06337200 0.55082500 1.0
H H21 1 0.01254700 0.40804500 0.94917500 1.0
H H22 1 0.54113000 0.09195500 0.10450200 1.0
H H23 1 0.48745300 0.43662800 0.39549800 1.0
H H24 1 0.05082500 0.56337200 0.45887000 1.0
H H25 1 0.44917500 0.90804500 0.51254700 1.0
H H26 1 0.60450200 0.59195500 0.04113000 1.0
H H27 1 0.89549800 0.93662800 0.98745300 1.0
H H28 1 0.55082500 0.95887000 0.06337200 1.0
H H29 1 0.94917500 0.01254700 0.40804500 1.0
H H30 1 0.10450200 0.54113000 0.09195500 1.0
H H31 1 0.39549800 0.48745300 0.43662800 1.0
H H32 1 0.42300800 0.16971200 0.77560700 1.0
H H33 1 0.60589600 0.33028800 0.75329700 1.0
H H34 1 0.07699200 0.85259900 0.74670300 1.0
H H35 1 0.89410400 0.64740100 0.72439300 1.0
H H36 1 0.27560700 0.66971200 0.92300800 1.0
H H37 1 0.25329700 0.83028800 0.10589600 1.0
H H38 1 0.24670300 0.35259900 0.57699200 1.0
H H39 1 0.22439300 0.14740100 0.39410400 1.0
H H40 1 0.77560700 0.42300800 0.16971200 1.0
H H41 1 0.75329700 0.60589600 0.33028800 1.0
H H42 1 0.74670300 0.07699200 0.85259900 1.0
H H43 1 0.72439300 0.89410400 0.64740100 1.0
H H44 1 0.92300800 0.27560700 0.66971200 1.0
H H45 1 0.10589600 0.25329700 0.83028800 1.0
H H46 1 0.57699200 0.24670300 0.35259900 1.0
H H47 1 0.39410400 0.22439300 0.14740100 1.0
H H48 1 0.16971200 0.77560700 0.42300800 1.0
H H49 1 0.33028800 0.75329700 0.60589600 1.0
H H50 1 0.85259900 0.74670300 0.07699200 1.0
H H51 1 0.64740100 0.72439300 0.89410400 1.0
H H52 1 0.66971200 0.92300800 0.27560700 1.0
H H53 1 0.83028800 0.10589600 0.25329700 1.0
H H54 1 0.35259900 0.57699200 0.24670300 1.0
H H55 1 0.14740100 0.39410400 0.22439300 1.0
H H56 1 0.53836400 0.22183500 0.92151300 1.0
H H57 1 0.69967800 0.27816500 0.81652800 1.0
H H58 1 0.96163600 0.88315000 0.68347200 1.0
H H59 1 0.80032200 0.61685000 0.57848700 1.0
H H60 1 0.42151300 0.72183500 0.03836400 1.0
H H61 1 0.31652800 0.77816500 0.19967800 1.0
H H62 1 0.18347200 0.38315000 0.46163600 1.0
H H63 1 0.07848700 0.11685000 0.30032200 1.0
H H64 1 0.92151300 0.53836400 0.22183500 1.0
H H65 1 0.81652800 0.69967800 0.27816500 1.0
H H66 1 0.68347200 0.96163600 0.88315000 1.0
H H67 1 0.57848700 0.80032200 0.61685000 1.0
H H68 1 0.03836400 0.42151300 0.72183500 1.0
H H69 1 0.19967800 0.31652800 0.77816500 1.0
H H70 1 0.46163600 0.18347200 0.38315000 1.0
H H71 1 0.30032200 0.07848700 0.11685000 1.0
H H72 1 0.22183500 0.92151300 0.53836400 1.0
H H73 1 0.27816500 0.81652800 0.69967800 1.0
H H74 1 0.88315000 0.68347200 0.96163600 1.0
H H75 1 0.61685000 0.57848700 0.80032200 1.0
H H76 1 0.72183500 0.03836400 0.42151300 1.0
H H77 1 0.77816500 0.19967800 0.31652800 1.0
H H78 1 0.38315000 0.46163600 0.18347200 1.0
H H79 1 0.11685000 0.30032200 0.07848700 1.0
H H80 1 0.39073200 0.11111900 0.86606100 1.0
H H81 1 0.75494200 0.38888100 0.77961200 1.0
H H82 1 0.10926800 0.97532900 0.72038800 1.0
H H83 1 0.74505800 0.52467100 0.63393900 1.0
H H84 1 0.36606100 0.61111900 0.89073200 1.0
H H85 1 0.27961200 0.88888100 0.25494200 1.0
H H86 1 0.22038800 0.47532900 0.60926800 1.0
H H87 1 0.13393900 0.02467100 0.24505800 1.0
H H88 1 0.86606100 0.39073200 0.11111900 1.0
H H89 1 0.77961200 0.75494200 0.38888100 1.0
H H90 1 0.72038800 0.10926800 0.97532900 1.0
H H91 1 0.63393900 0.74505800 0.52467100 1.0
H H92 1 0.89073200 0.36606100 0.61111900 1.0
H H93 1 0.25494200 0.27961200 0.88888100 1.0
H H94 1 0.60926800 0.22038800 0.47532900 1.0
H H95 1 0.24505800 0.13393900 0.02467100 1.0
H H96 1 0.11111900 0.86606100 0.39073200 1.0
H H97 1 0.38888100 0.77961200 0.75494200 1.0
H H98 1 0.97532900 0.72038800 0.10926800 1.0
H H99 1 0.52467100 0.63393900 0.74505800 1.0
H H100 1 0.61111900 0.89073200 0.36606100 1.0
H H101 1 0.88888100 0.25494200 0.27961200 1.0
H H102 1 0.47532900 0.60926800 0.22038800 1.0
H H103 1 0.02467100 0.24505800 0.13393900 1.0
N N104 1 0.50000000 0.00000000 0.59114000 1.0
N N105 1 0.59114000 0.50000000 0.00000000 1.0
N N106 1 0.00000000 0.59114000 0.50000000 1.0
N N107 1 0.90886000 0.90886000 0.90886000 1.0
N N108 1 0.09114000 0.50000000 0.00000000 1.0
N N109 1 0.50000000 0.00000000 0.09114000 1.0
N N110 1 0.00000000 0.09114000 0.50000000 1.0
N N111 1 0.40886000 0.40886000 0.40886000 1.0
N N112 1 0.45849700 0.14005500 0.83914900 1.0
N N113 1 0.69909400 0.35994500 0.81844200 1.0
N N114 1 0.04150300 0.88065200 0.68155800 1.0
N N115 1 0.80090600 0.61934800 0.66085100 1.0
N N116 1 0.33914900 0.64005500 0.95849700 1.0
N N117 1 0.31844200 0.85994500 0.19909400 1.0
N N118 1 0.18155800 0.38065200 0.54150300 1.0
N N119 1 0.16085100 0.11934800 0.30090600 1.0
N N120 1 0.83914900 0.45849700 0.14005500 1.0
N N121 1 0.81844200 0.69909400 0.35994500 1.0
N N122 1 0.68155800 0.04150300 0.88065200 1.0
N N123 1 0.66085100 0.80090600 0.61934800 1.0
N N124 1 0.95849700 0.33914900 0.64005500 1.0
N N125 1 0.19909400 0.31844200 0.85994500 1.0
N N126 1 0.54150300 0.18155800 0.38065200 1.0
N N127 1 0.30090600 0.16085100 0.11934800 1.0
N N128 1 0.14005500 0.83914900 0.45849700 1.0
N N129 1 0.35994500 0.81844200 0.69909400 1.0
N N130 1 0.88065200 0.68155800 0.04150300 1.0
N N131 1 0.61934800 0.66085100 0.80090600 1.0
N N132 1 0.64005500 0.95849700 0.33914900 1.0
N N133 1 0.85994500 0.19909400 0.31844200 1.0
N N134 1 0.38065200 0.54150300 0.18155800 1.0
N N135 1 0.11934800 0.30090600 0.16085100 1.0