Li(H3N)4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-707454 · 空间群: I-43d (#220)

Materials Project API

基础信息

化学式

Li(H3N)4

MP-ID

mp-707454

元素数

位点数

136

密度

0.6388

g/cm³

体积

1,561.09

Å³

晶胞参数 a

12.6576

晶胞参数 b

12.6576

晶胞参数 c

12.6576

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

稳定性

堆积分数

0.6802

X 射线衍射

衍射图谱

靶材 / 辐射源

横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å

衍射峰（Top 24）

2θ	d (Å)	I	hkl
14.85	5.9668	100.0	(1,1,0)
17.16	5.1674	1.3	(2,0,0)
19.20	4.6219	12.4	(2,1,-1)
22.77	3.9062	18.3	(2,1,0)
27.29	3.2682	23.5	(3,1,-1)
28.65	3.1161	62.6	(2,1,1)
29.95	2.9834	23.5	(2,2,0)
31.20	2.8664	96.3	(3,1,0)
33.58	2.6685	4.2	(3,2,-1)
34.72	2.5837	1.1	(4,0,0)
37.95	2.3710	2.3	(3,2,0)
39.98	2.2553	20.3	(4,1,0)
42.87	2.1096	1.3	(2,2,2)
43.80	2.0670	6.9	(3,2,1)
45.61	1.9889	9.8	(4,1,1)
46.50	1.9531	1.8	(4,2,0)
47.37	1.9191	1.1	(5,2,-2)
49.08	1.8562	9.4	(5,1,0)
50.75	1.7991	4.9	(3,2,2)
51.56	1.7724	1.3	(3,3,1)
53.18	1.7225	5.3	(6,0,0)
53.97	1.6990	10.8	(4,3,0)
55.53	1.6549	1.2	(5,2,0)
56.30	1.6341	1.9	(6,2,-2)

获取直接链接

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

Å³

c/a 比

1.0000

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

总磁矩

0.0004

μB

磁有序

磁性位点数

磁化强度/体积

0.000000

μB/Å³

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

Alkali-AlkEarth

溶质分数

0.294

间隙分数

0.235

综合指标雷达（归一化）

元素类别占比

混合熵 ΔS/R

0.7530

高熵判据（>1.0 视为高熵）

混合熵 ΔS

6.2602

J/mol·K

Ω 参数

0.0407

Ω > 1.1 利于固溶体形成

原子尺寸错配 δr

77.227%

δr < 6.6% 利于单相固溶

电负性差 Δχ

0.4876

越小混合越稳定

VEC

1.941

价电子浓度，影响相稳定性

混合焓 ΔH_mix

-7.918

kJ/mol 且负值为放热混合

熵归一化

0.6854

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（2 个）

aaachsak aaachsbo

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 | 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

获取直接链接