K(NaIn3)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1200661 · 空间群: Cmce (#64)

Materials Project API

基础信息

化学式

K(NaIn3)3

MP-ID

mp-1200661

元素数

位点数

密度

4.9101

g/cm³

体积

1,544.07

Å³

晶胞参数 a

9.9009

晶胞参数 b

9.9009

晶胞参数 c

17.7910

α 角

90.00

β 角

90.00

γ 角

117.71

空间群

Cmce

点群

mmm

晶体系统

Orthorhombic

Bravais 格子

稳定性

堆积分数

能量属性

形成能/原子

-0.11264

eV/atom

能量/原子

-2.41949

eV/atom

凸包距离

0.0069

eV/atom

未修正能量

-2.4195

eV/atom

体积/原子

29.69

Å³

c/a 比

1.7969

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

0.0000

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

In · 0.692

元素家族

PostTransition-Noble

溶质分数

0.308

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

0.7903

高熵判据（>1.0 视为高熵）

混合熵 ΔS

6.5703

J/mol·K

Ω 参数

0.1330

Ω > 1.1 利于固溶体形成

原子尺寸错配 δr

8.602%

δr < 6.6% 利于单相固溶

电负性差 Δχ

0.4059

越小混合越稳定

VEC

2.385

价电子浓度，影响相稳定性

混合焓 ΔH_mix

-20.209

kJ/mol 且负值为放热混合

熵归一化

0.7193

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（2 个）

aaacqidh aaadrycn

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-1200661

参考引用

The crystal structure and related material properties of K(NaIn3)3 were obtained from the Materials Project database (MP-ID: mp-1200661, 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_K(NaIn3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.90093006
_cell_length_b   9.90093006
_cell_length_c   17.79098968
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   117.70560704
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K(NaIn3)3
_chemical_formula_sum   'K4 Na12 In36'
_cell_volume   1544.06709420
_cell_formula_units_Z   4
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  0.46605659  0.53394341  0.34148318  1.0
  K  K1  1  0.53394341  0.46605659  0.65851682  1.0
  K  K2  1  0.03394341  0.96605659  0.84148318  1.0
  K  K3  1  0.96605659  0.03394341  0.15851682  1.0
  Na  Na4  1  0.95991656  0.42403330  0.08947029  1.0
  Na  Na5  1  0.42403330  0.95991656  0.91052971  1.0
  Na  Na6  1  0.92403330  0.45991656  0.58947029  1.0
  Na  Na7  1  0.45991656  0.92403330  0.41052971  1.0
  Na  Na8  1  0.04008344  0.57596670  0.91052971  1.0
  Na  Na9  1  0.57596670  0.04008344  0.08947029  1.0
  Na  Na10  1  0.07596670  0.54008344  0.41052971  1.0
  Na  Na11  1  0.54008344  0.07596670  0.58947029  1.0
  Na  Na12  1  0.86470408  0.63529592  0.25000000  1.0
  Na  Na13  1  0.63529592  0.86470408  0.75000000  1.0
  Na  Na14  1  0.13529592  0.36470408  0.75000000  1.0
  Na  Na15  1  0.36470408  0.13529592  0.25000000  1.0
  In  In16  1  0.60399987  0.39600013  0.13934259  1.0
  In  In17  1  0.39600013  0.60399987  0.86065741  1.0
  In  In18  1  0.89600013  0.10399987  0.63934259  1.0
  In  In19  1  0.10399987  0.89600013  0.36065741  1.0
  In  In20  1  0.66266354  0.33733646  0.97709219  1.0
  In  In21  1  0.33733646  0.66266354  0.02290781  1.0
  In  In22  1  0.83733646  0.16266354  0.47709219  1.0
  In  In23  1  0.16266354  0.83733646  0.52290781  1.0
  In  In24  1  0.83955359  0.67681241  0.03801413  1.0
  In  In25  1  0.67681241  0.83955359  0.96198587  1.0
  In  In26  1  0.17681241  0.33955359  0.53801413  1.0
  In  In27  1  0.33955359  0.17681241  0.46198587  1.0
  In  In28  1  0.16044641  0.32318759  0.96198587  1.0
  In  In29  1  0.32318759  0.16044641  0.03801413  1.0
  In  In30  1  0.82318759  0.66044641  0.46198587  1.0
  In  In31  1  0.66044641  0.82318759  0.53801413  1.0
  In  In32  1  0.29276676  0.40667736  0.13021636  1.0
  In  In33  1  0.40667736  0.29276676  0.86978364  1.0
  In  In34  1  0.90667736  0.79276676  0.63021636  1.0
  In  In35  1  0.79276676  0.90667736  0.36978364  1.0
  In  In36  1  0.70723324  0.59332264  0.86978364  1.0
  In  In37  1  0.59332264  0.70723324  0.13021636  1.0
  In  In38  1  0.09332264  0.20723324  0.36978364  1.0
  In  In39  1  0.20723324  0.09332264  0.63021636  1.0
  In  In40  1  0.82643615  0.17356385  0.91363905  1.0
  In  In41  1  0.17356385  0.82643615  0.08636095  1.0
  In  In42  1  0.67356385  0.32643615  0.41363905  1.0
  In  In43  1  0.32643615  0.67356385  0.58636095  1.0
  In  In44  1  0.58704923  0.91295077  0.25000000  1.0
  In  In45  1  0.91295077  0.58704923  0.75000000  1.0
  In  In46  1  0.41295077  0.08704923  0.75000000  1.0
  In  In47  1  0.08704923  0.41295077  0.25000000  1.0
  In  In48  1  0.74238321  0.25761679  0.25543796  1.0
  In  In49  1  0.25761679  0.74238321  0.74456204  1.0
  In  In50  1  0.75761679  0.24238321  0.75543796  1.0
  In  In51  1  0.24238321  0.75761679  0.24456204  1.0

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