基础信息
化学式
K34(Zn4In17)5
MP-ID
mp-641101
元素数
3
位点数
139
密度
4.8667
g/cm³
体积
4,229.96
ų
晶胞参数 a
17.4884
Å
晶胞参数 b
17.4884
Å
晶胞参数 c
17.4884
Å
α 角
65.44
°
β 角
65.44
°
γ 角
65.44
°
空间群
R-3m
点群
-3m
晶体系统
Trigonal
Bravais 格子
hR
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.11700
eV/atom
能量/原子
-2.26226
eV/atom
凸包距离
0.0081
eV/atom
未修正能量
-2.2623
eV/atom
体积/原子
30.43
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
0.0031
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
In · 0.612
元素家族
PostTransition-Noble
溶质分数
0.388
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9241
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.6833
J/mol·K
Ω 参数
1.1425
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
15.901%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.4045
越小混合越稳定
VEC
3.806
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-2.991
kJ/mol 且负值为放热混合
熵归一化
0.8412
固溶体倾向
0
相趋势
IM
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-641101
参考引用
The crystal structure and related material properties of K34(Zn4In17)5 were obtained from the Materials Project database (MP-ID: mp-641101, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_K34(Zn4In17)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.48843511
_cell_length_b 17.48843529
_cell_length_c 17.48843523
_cell_angle_alpha 65.44359580
_cell_angle_beta 65.44359554
_cell_angle_gamma 65.44359445
_symmetry_Int_Tables_number 1
_chemical_formula_structural K34(Zn4In17)5
_chemical_formula_sum 'K34 Zn20 In85'
_cell_volume 4229.96325917
_cell_formula_units_Z 1
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
K K0 1 0.49951788 0.10789274 0.10789274 1.0
K K1 1 0.36187500 0.36187500 0.36187500 1.0
K K2 1 0.11259833 0.74238357 0.11259833 1.0
K K3 1 0.49977454 0.15383876 0.71315550 1.0
K K4 1 0.88740167 0.25761643 0.88740167 1.0
K K5 1 0.89210726 0.50048212 0.89210726 1.0
K K6 1 0.25761643 0.88740167 0.88740167 1.0
K K7 1 0.50022546 0.84616124 0.28684450 1.0
K K8 1 0.74292837 0.74292837 0.74292837 1.0
K K9 1 0.50048212 0.89210726 0.89210726 1.0
K K10 1 0.37016294 0.71797200 0.71797200 1.0
K K11 1 0.74238357 0.11259833 0.11259833 1.0
K K12 1 0.84616124 0.50022546 0.28684450 1.0
K K13 1 0.10789274 0.49951788 0.10789274 1.0
K K14 1 0.71797200 0.71797200 0.37016294 1.0
K K15 1 0.71315550 0.49977454 0.15383876 1.0
K K16 1 0.62983706 0.28202800 0.28202800 1.0
K K17 1 0.25707163 0.25707163 0.25707163 1.0
K K18 1 0.50022546 0.28684450 0.84616124 1.0
K K19 1 0.88740167 0.88740167 0.25761643 1.0
K K20 1 0.28684450 0.50022546 0.84616124 1.0
K K21 1 0.11259833 0.11259833 0.74238357 1.0
K K22 1 0.28202800 0.28202800 0.62983706 1.0
K K23 1 0.15383876 0.49977454 0.71315550 1.0
K K24 1 0.84616124 0.28684450 0.50022546 1.0
K K25 1 0.28684450 0.84616124 0.50022546 1.0
K K26 1 0.63812500 0.63812500 0.63812500 1.0
K K27 1 0.49977454 0.71315550 0.15383876 1.0
K K28 1 0.71797200 0.37016294 0.71797200 1.0
K K29 1 0.15383876 0.71315550 0.49977454 1.0
K K30 1 0.10789274 0.10789274 0.49951788 1.0
K K31 1 0.89210726 0.89210726 0.50048212 1.0
K K32 1 0.28202800 0.62983706 0.28202800 1.0
K K33 1 0.71315550 0.15383876 0.49977454 1.0
Zn Zn34 1 0.88191720 0.88191720 0.73901521 1.0
Zn Zn35 1 0.88191720 0.73901521 0.88191720 1.0
Zn Zn36 1 0.10859359 0.96054555 0.10859359 1.0
Zn Zn37 1 0.11368816 0.11368816 0.11368816 1.0
Zn Zn38 1 0.10859359 0.10859359 0.96054555 1.0
Zn Zn39 1 0.03945445 0.89140641 0.89140641 1.0
Zn Zn40 1 0.25454118 0.02192947 0.02192947 1.0
Zn Zn41 1 0.74545882 0.97807053 0.97807053 1.0
Zn Zn42 1 0.73901521 0.88191720 0.88191720 1.0
Zn Zn43 1 0.11808280 0.26098479 0.11808280 1.0
Zn Zn44 1 0.88631184 0.88631184 0.88631184 1.0
Zn Zn45 1 0.11808280 0.11808280 0.26098479 1.0
Zn Zn46 1 0.89140641 0.89140641 0.03945445 1.0
Zn Zn47 1 0.97807053 0.74545882 0.97807053 1.0
Zn Zn48 1 0.02192947 0.25454118 0.02192947 1.0
Zn Zn49 1 0.89140641 0.03945445 0.89140641 1.0
Zn Zn50 1 0.96054555 0.10859359 0.10859359 1.0
Zn Zn51 1 0.97807053 0.97807053 0.74545882 1.0
Zn Zn52 1 0.26098479 0.11808280 0.11808280 1.0
Zn Zn53 1 0.02192947 0.02192947 0.25454118 1.0
In In54 1 0.60879451 0.60879451 0.98264293 1.0
In In55 1 0.60250351 0.33640485 0.60250351 1.0
In In56 1 0.05216976 0.88471309 0.60681769 1.0
In In57 1 0.84099446 0.28413477 0.10962826 1.0
In In58 1 0.04653716 0.67370244 0.39151354 1.0
In In59 1 0.83075832 0.29102426 0.29102426 1.0
In In60 1 0.28710929 0.01472892 0.28710929 1.0
In In61 1 0.84099446 0.10962826 0.28413477 1.0
In In62 1 0.32629756 0.95346284 0.60848646 1.0
In In63 1 0.31982030 0.14847396 0.49772562 1.0
In In64 1 0.39318231 0.94783024 0.11528691 1.0
In In65 1 0.14847396 0.49772562 0.31982030 1.0
In In66 1 0.15614490 0.49693633 0.49693633 1.0
In In67 1 0.28710929 0.28710929 0.01472892 1.0
In In68 1 0.15900554 0.71586523 0.89037174 1.0
In In69 1 0.49715524 0.49715524 0.33183515 1.0
In In70 1 0.39151354 0.67370244 0.04653716 1.0
In In71 1 0.71586523 0.15900554 0.89037174 1.0
In In72 1 0.29102426 0.83075832 0.29102426 1.0
In In73 1 0.50284476 0.50284476 0.66816485 1.0
In In74 1 0.49693633 0.15614490 0.49693633 1.0
In In75 1 0.71289071 0.71289071 0.98527108 1.0
In In76 1 0.70897574 0.16924168 0.70897574 1.0
In In77 1 0.11528691 0.39318231 0.94783024 1.0
In In78 1 0.95346284 0.60848646 0.32629756 1.0
In In79 1 0.60848646 0.95346284 0.32629756 1.0
In In80 1 0.68017970 0.50227438 0.85152604 1.0
In In81 1 0.60848646 0.32629756 0.95346284 1.0
In In82 1 0.16924168 0.70897574 0.70897574 1.0
In In83 1 0.84385510 0.50306367 0.50306367 1.0
In In84 1 0.15900554 0.89037174 0.71586523 1.0
In In85 1 0.39151354 0.04653716 0.67370244 1.0
In In86 1 0.89037174 0.15900554 0.71586523 1.0
In In87 1 0.39120549 0.39120549 0.01735707 1.0
In In88 1 0.14847396 0.31982030 0.49772562 1.0
In In89 1 0.98264293 0.60879451 0.60879451 1.0
In In90 1 0.88471309 0.05216976 0.60681769 1.0
In In91 1 0.50284476 0.66816485 0.50284476 1.0
In In92 1 0.95346284 0.32629756 0.60848646 1.0
In In93 1 0.60681769 0.05216976 0.88471309 1.0
In In94 1 0.85152604 0.50227438 0.68017970 1.0
In In95 1 0.33640485 0.60250351 0.60250351 1.0
In In96 1 0.66359515 0.39749649 0.39749649 1.0
In In97 1 0.50306367 0.50306367 0.84385510 1.0
In In98 1 0.60681769 0.88471309 0.05216976 1.0
In In99 1 0.67370244 0.39151354 0.04653716 1.0
In In100 1 0.49715524 0.33183515 0.49715524 1.0
In In101 1 0.60250351 0.60250351 0.33640485 1.0
In In102 1 0.85152604 0.68017970 0.50227438 1.0
In In103 1 0.32629756 0.60848646 0.95346284 1.0
In In104 1 0.98527108 0.71289071 0.71289071 1.0
In In105 1 0.28413477 0.10962826 0.84099446 1.0
In In106 1 0.49772562 0.31982030 0.14847396 1.0
In In107 1 0.50306367 0.84385510 0.50306367 1.0
In In108 1 0.60879451 0.98264293 0.60879451 1.0
In In109 1 0.05216976 0.60681769 0.88471309 1.0
In In110 1 0.39749649 0.66359515 0.39749649 1.0
In In111 1 0.49772562 0.14847396 0.31982030 1.0
In In112 1 0.94783024 0.39318231 0.11528691 1.0
In In113 1 0.88471309 0.60681769 0.05216976 1.0
In In114 1 0.50227438 0.85152604 0.68017970 1.0
In In115 1 0.39749649 0.39749649 0.66359515 1.0
In In116 1 0.94783024 0.11528691 0.39318231 1.0
In In117 1 0.39318231 0.11528691 0.94783024 1.0
In In118 1 0.67370244 0.04653716 0.39151354 1.0
In In119 1 0.89037174 0.71586523 0.15900554 1.0
In In120 1 0.71586523 0.89037174 0.15900554 1.0
In In121 1 0.04653716 0.39151354 0.67370244 1.0
In In122 1 0.01472892 0.28710929 0.28710929 1.0
In In123 1 0.29102426 0.29102426 0.83075832 1.0
In In124 1 0.49693633 0.49693633 0.15614490 1.0
In In125 1 0.71289071 0.98527108 0.71289071 1.0
In In126 1 0.11528691 0.94783024 0.39318231 1.0
In In127 1 0.01735707 0.39120549 0.39120549 1.0
In In128 1 0.68017970 0.85152604 0.50227438 1.0
In In129 1 0.31982030 0.49772562 0.14847396 1.0
In In130 1 0.50227438 0.68017970 0.85152604 1.0
In In131 1 0.00000000 0.00000000 0.00000000 1.0
In In132 1 0.10962826 0.28413477 0.84099446 1.0
In In133 1 0.39120549 0.01735707 0.39120549 1.0
In In134 1 0.28413477 0.84099446 0.10962826 1.0
In In135 1 0.66816485 0.50284476 0.50284476 1.0
In In136 1 0.33183515 0.49715524 0.49715524 1.0
In In137 1 0.70897574 0.70897574 0.16924168 1.0
In In138 1 0.10962826 0.84099446 0.28413477 1.0