基础信息
化学式
K3(Na13In24)2
MP-ID
mp-684127
元素数
3
位点数
154
密度
4.6723
g/cm³
体积
4,425.68
ų
晶胞参数 a
16.4182
Å
晶胞参数 b
16.4182
Å
晶胞参数 c
16.4182
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pm-3n
点群
m-3m
晶体系统
Cubic
Bravais 格子
cP
稳定性
Yes
堆积分数
0.5236
X 射线衍射
衍射图谱
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 |
|---|---|---|---|
| 7.62 | 11.6095 | 20.0 | (1,1,0) |
| 10.78 | 8.2091 | 1.9 | (2,0,0) |
| 12.05 | 7.3425 | 14.5 | (2,1,0) |
| 13.21 | 6.7027 | 36.0 | (2,1,1) |
| 15.26 | 5.8047 | 14.5 | (2,2,0) |
| 17.08 | 5.1919 | 17.7 | (3,1,0) |
| 18.72 | 4.7395 | 6.1 | (2,2,2) |
| 19.49 | 4.5536 | 40.2 | (3,2,0) |
| 20.24 | 4.3880 | 58.2 | (3,2,1) |
| 21.65 | 4.1046 | 29.5 | (4,0,0) |
| 22.33 | 3.9820 | 12.0 | (4,1,0) |
| 22.98 | 3.8698 | 6.1 | (4,1,1) |
| 24.85 | 3.5828 | 6.9 | (4,2,1) |
| 26.60 | 3.3514 | 7.0 | (4,2,2) |
| 27.16 | 3.2837 | 2.4 | (4,3,0) |
| 27.71 | 3.2199 | 4.9 | (4,3,1) |
| 29.29 | 3.0488 | 1.4 | (5,2,0) |
| 29.81 | 2.9976 | 1.8 | (5,2,1) |
| 30.81 | 2.9024 | 1.0 | (4,4,0) |
| 31.78 | 2.8157 | 100.0 | (5,3,0) |
| 32.26 | 2.7752 | 11.9 | (5,3,1) |
| 32.73 | 2.7364 | 68.8 | (4,4,2) |
| 33.65 | 2.6634 | 60.1 | (5,3,2) |
| 34.55 | 2.5960 | 2.2 | (6,2,0) |
能量属性
形成能/原子
-0.13526
eV/atom
能量/原子
-2.35240
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-2.3524
eV/atom
体积/原子
28.74
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
0.0053
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 · 0.623
元素家族
PostTransition-Noble
溶质分数
0.377
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
0.7877
高熵判据（>1.0 视为高熵）
混合熵 ΔS
6.5485
J/mol·K
Ω 参数
0.0999
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
7.195%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.4179
越小混合越稳定
VEC
2.247
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-26.626
kJ/mol 且负值为放热混合
熵归一化
0.7170
固溶体倾向
0
相趋势
AM
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-684127
参考引用
The crystal structure and related material properties of K3(Na13In24)2 were obtained from the Materials Project database (MP-ID: mp-684127, 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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原始 CIF 数据
# generated using pymatgen
data_K3(Na13In24)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.41824200
_cell_length_b 16.41824200
_cell_length_c 16.41824200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3(Na13In24)2
_chemical_formula_sum 'K6 Na52 In96'
_cell_volume 4425.67948334
_cell_formula_units_Z 2
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 0.50000000 0.50000000 0.00000000 1.0
K K1 1 0.50000000 0.00000000 0.50000000 1.0
K K2 1 0.00000000 0.50000000 0.50000000 1.0
K K3 1 0.50000000 0.00000000 0.00000000 1.0
K K4 1 0.00000000 0.00000000 0.50000000 1.0
K K5 1 0.00000000 0.50000000 0.00000000 1.0
Na Na6 1 0.68908400 0.31091600 0.31091600 1.0
Na Na7 1 0.63609700 0.50000000 0.20406800 1.0
Na Na8 1 0.63609700 0.50000000 0.79593200 1.0
Na Na9 1 0.81091600 0.18908400 0.18908400 1.0
Na Na10 1 0.79593200 0.36390300 0.50000000 1.0
Na Na11 1 0.86390300 0.29593200 0.00000000 1.0
Na Na12 1 0.20406800 0.36390300 0.50000000 1.0
Na Na13 1 0.68908400 0.31091600 0.68908400 1.0
Na Na14 1 0.79593200 0.63609700 0.50000000 1.0
Na Na15 1 0.86390300 0.70406800 0.00000000 1.0
Na Na16 1 0.18908400 0.81091600 0.81091600 1.0
Na Na17 1 0.81091600 0.81091600 0.18908400 1.0
Na Na18 1 0.36390300 0.50000000 0.79593200 1.0
Na Na19 1 0.18908400 0.18908400 0.81091600 1.0
Na Na20 1 0.20406800 0.63609700 0.50000000 1.0
Na Na21 1 0.81091600 0.18908400 0.81091600 1.0
Na Na22 1 0.00000000 0.75000000 0.50000000 1.0
Na Na23 1 0.50000000 0.20406800 0.63609700 1.0
Na Na24 1 0.31091600 0.68908400 0.68908400 1.0
Na Na25 1 0.50000000 0.79593200 0.63609700 1.0
Na Na26 1 0.25000000 0.00000000 0.50000000 1.0
Na Na27 1 0.50000000 0.20406800 0.36390300 1.0
Na Na28 1 0.68908400 0.68908400 0.31091600 1.0
Na Na29 1 0.00000000 0.50000000 0.75000000 1.0
Na Na30 1 0.70406800 0.00000000 0.86390300 1.0
Na Na31 1 0.00000000 0.13609700 0.70406800 1.0
Na Na32 1 0.50000000 0.75000000 0.00000000 1.0
Na Na33 1 0.29593200 0.00000000 0.86390300 1.0
Na Na34 1 0.00000000 0.50000000 0.25000000 1.0
Na Na35 1 0.31091600 0.31091600 0.68908400 1.0
Na Na36 1 0.25000000 0.50000000 0.00000000 1.0
Na Na37 1 0.13609700 0.29593200 0.00000000 1.0
Na Na38 1 0.29593200 0.00000000 0.13609700 1.0
Na Na39 1 0.81091600 0.81091600 0.81091600 1.0
Na Na40 1 0.18908400 0.18908400 0.18908400 1.0
Na Na41 1 0.31091600 0.31091600 0.31091600 1.0
Na Na42 1 0.00000000 0.13609700 0.29593200 1.0
Na Na43 1 0.13609700 0.70406800 0.00000000 1.0
Na Na44 1 0.00000000 0.25000000 0.50000000 1.0
Na Na45 1 0.75000000 0.00000000 0.50000000 1.0
Na Na46 1 0.50000000 0.25000000 0.00000000 1.0
Na Na47 1 0.36390300 0.50000000 0.20406800 1.0
Na Na48 1 0.50000000 0.00000000 0.75000000 1.0
Na Na49 1 0.50000000 0.00000000 0.25000000 1.0
Na Na50 1 0.70406800 0.00000000 0.13609700 1.0
Na Na51 1 0.68908400 0.68908400 0.68908400 1.0
Na Na52 1 0.50000000 0.79593200 0.36390300 1.0
Na Na53 1 0.31091600 0.68908400 0.31091600 1.0
Na Na54 1 0.18908400 0.81091600 0.18908400 1.0
Na Na55 1 0.00000000 0.86390300 0.29593200 1.0
Na Na56 1 0.75000000 0.50000000 0.00000000 1.0
Na Na57 1 0.00000000 0.86390300 0.70406800 1.0
In In58 1 0.16675600 0.82989000 0.59506800 1.0
In In59 1 0.09293600 0.00000000 0.15368200 1.0
In In60 1 0.50000000 0.59293600 0.65368200 1.0
In In61 1 0.09293600 0.00000000 0.84631800 1.0
In In62 1 0.33324400 0.09506800 0.32989000 1.0
In In63 1 0.00000000 0.15368200 0.90706400 1.0
In In64 1 0.40706400 0.34631800 0.50000000 1.0
In In65 1 0.67011000 0.66675600 0.90493200 1.0
In In66 1 0.17011000 0.59506800 0.16675600 1.0
In In67 1 0.40706400 0.65368200 0.50000000 1.0
In In68 1 0.82989000 0.59506800 0.83324400 1.0
In In69 1 0.66675600 0.90493200 0.67011000 1.0
In In70 1 0.66260300 0.18098400 0.50000000 1.0
In In71 1 0.15368200 0.90706400 0.00000000 1.0
In In72 1 0.34631800 0.50000000 0.40706400 1.0
In In73 1 0.33739700 0.18098400 0.50000000 1.0
In In74 1 0.59506800 0.16675600 0.82989000 1.0
In In75 1 0.40493200 0.16675600 0.17011000 1.0
In In76 1 0.33324400 0.90493200 0.67011000 1.0
In In77 1 0.40493200 0.16675600 0.82989000 1.0
In In78 1 0.32989000 0.66675600 0.90493200 1.0
In In79 1 0.83739700 0.00000000 0.68098400 1.0
In In80 1 0.17011000 0.40493200 0.83324400 1.0
In In81 1 0.59506800 0.83324400 0.82989000 1.0
In In82 1 0.65368200 0.50000000 0.59293600 1.0
In In83 1 0.32989000 0.33324400 0.09506800 1.0
In In84 1 0.50000000 0.40706400 0.34631800 1.0
In In85 1 0.16260300 0.00000000 0.31901600 1.0
In In86 1 0.67011000 0.33324400 0.09506800 1.0
In In87 1 0.67011000 0.66675600 0.09506800 1.0
In In88 1 0.18098400 0.50000000 0.33739700 1.0
In In89 1 0.50000000 0.59293600 0.34631800 1.0
In In90 1 0.68098400 0.16260300 0.00000000 1.0
In In91 1 0.90706400 0.00000000 0.15368200 1.0
In In92 1 0.68098400 0.83739700 0.00000000 1.0
In In93 1 0.66675600 0.90493200 0.32989000 1.0
In In94 1 0.65368200 0.50000000 0.40706400 1.0
In In95 1 0.50000000 0.66260300 0.81901600 1.0
In In96 1 0.59293600 0.34631800 0.50000000 1.0
In In97 1 0.15368200 0.09293600 0.00000000 1.0
In In98 1 0.09506800 0.67011000 0.66675600 1.0
In In99 1 0.09506800 0.67011000 0.33324400 1.0
In In100 1 0.83324400 0.17011000 0.40493200 1.0
In In101 1 0.16675600 0.82989000 0.40493200 1.0
In In102 1 0.50000000 0.33739700 0.18098400 1.0
In In103 1 0.40493200 0.83324400 0.82989000 1.0
In In104 1 0.31901600 0.83739700 0.00000000 1.0
In In105 1 0.90493200 0.67011000 0.66675600 1.0
In In106 1 0.90493200 0.32989000 0.33324400 1.0
In In107 1 0.82989000 0.59506800 0.16675600 1.0
In In108 1 0.81901600 0.50000000 0.66260300 1.0
In In109 1 0.90493200 0.67011000 0.33324400 1.0
In In110 1 0.83324400 0.82989000 0.59506800 1.0
In In111 1 0.00000000 0.84631800 0.09293600 1.0
In In112 1 0.90493200 0.32989000 0.66675600 1.0
In In113 1 0.00000000 0.15368200 0.09293600 1.0
In In114 1 0.50000000 0.66260300 0.18098400 1.0
In In115 1 0.82989000 0.40493200 0.83324400 1.0
In In116 1 0.50000000 0.33739700 0.81901600 1.0
In In117 1 0.00000000 0.68098400 0.16260300 1.0
In In118 1 0.16260300 0.00000000 0.68098400 1.0
In In119 1 0.84631800 0.09293600 0.00000000 1.0
In In120 1 0.16675600 0.17011000 0.59506800 1.0
In In121 1 0.32989000 0.66675600 0.09506800 1.0
In In122 1 0.83324400 0.17011000 0.59506800 1.0
In In123 1 0.17011000 0.40493200 0.16675600 1.0
In In124 1 0.66675600 0.09506800 0.32989000 1.0
In In125 1 0.82989000 0.40493200 0.16675600 1.0
In In126 1 0.32989000 0.33324400 0.90493200 1.0
In In127 1 0.66260300 0.81901600 0.50000000 1.0
In In128 1 0.16675600 0.17011000 0.40493200 1.0
In In129 1 0.66675600 0.09506800 0.67011000 1.0
In In130 1 0.90706400 0.00000000 0.84631800 1.0
In In131 1 0.33324400 0.90493200 0.32989000 1.0
In In132 1 0.18098400 0.50000000 0.66260300 1.0
In In133 1 0.59506800 0.16675600 0.17011000 1.0
In In134 1 0.83739700 0.00000000 0.31901600 1.0
In In135 1 0.00000000 0.84631800 0.90706400 1.0
In In136 1 0.34631800 0.50000000 0.59293600 1.0
In In137 1 0.33739700 0.81901600 0.50000000 1.0
In In138 1 0.00000000 0.31901600 0.83739700 1.0
In In139 1 0.00000000 0.31901600 0.16260300 1.0
In In140 1 0.17011000 0.59506800 0.83324400 1.0
In In141 1 0.59506800 0.83324400 0.17011000 1.0
In In142 1 0.00000000 0.68098400 0.83739700 1.0
In In143 1 0.67011000 0.33324400 0.90493200 1.0
In In144 1 0.09506800 0.32989000 0.66675600 1.0
In In145 1 0.31901600 0.16260300 0.00000000 1.0
In In146 1 0.84631800 0.90706400 0.00000000 1.0
In In147 1 0.59293600 0.65368200 0.50000000 1.0
In In148 1 0.33324400 0.09506800 0.67011000 1.0
In In149 1 0.50000000 0.40706400 0.65368200 1.0
In In150 1 0.83324400 0.82989000 0.40493200 1.0
In In151 1 0.40493200 0.83324400 0.17011000 1.0
In In152 1 0.81901600 0.50000000 0.33739700 1.0
In In153 1 0.09506800 0.32989000 0.33324400 1.0
