基础信息
化学式
Na17In12Ga29
MP-ID
mp-640442
元素数
3
位点数
116
密度
4.7172
g/cm³
体积
2,668.72
ų
晶胞参数 a
15.5694
Å
晶胞参数 b
15.5694
Å
晶胞参数 c
15.5694
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°
空间群
Fd-3m
点群
m-3m
晶体系统
Cubic
Bravais 格子
cF
稳定性
No
堆积分数
0.7405
能量属性
形成能/原子
-0.12471
eV/atom
能量/原子
-2.60289
eV/atom
凸包距离
0.0116
eV/atom
未修正能量
-2.6029
eV/atom
体积/原子
23.01
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
0.0624
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000020
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
Ga · 0.500
元素家族
PostTransition-Noble
溶质分数
0.500
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
1.0323
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.5821
J/mol·K
Ω 参数
0.1116
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
14.410%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.3967
越小混合越稳定
VEC
2.414
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-26.848
kJ/mol 且负值为放热混合
熵归一化
0.9396
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-640442
参考引用
The crystal structure and related material properties of Na17In12Ga29 were obtained from the Materials Project database (MP-ID: mp-640442, 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_Na17In12Ga29
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.56943490
_cell_length_b 15.56943490
_cell_length_c 15.56943490
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na17In12Ga29
_chemical_formula_sum 'Na34 In24 Ga58'
_cell_volume 2668.72333037
_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
Na Na0 1 0.87109200 0.25932400 0.87109200 1.0
Na Na1 1 0.28329500 0.28329500 0.65011600 1.0
Na Na2 1 0.87109200 0.49849200 0.87109200 1.0
Na Na3 1 0.87109200 0.25932400 0.49849200 1.0
Na Na4 1 0.74067600 0.12890800 0.50150800 1.0
Na Na5 1 0.12890800 0.12890800 0.74067600 1.0
Na Na6 1 0.87109200 0.87109200 0.49849200 1.0
Na Na7 1 0.62500000 0.62500000 0.62500000 1.0
Na Na8 1 0.71670500 0.71670500 0.34988400 1.0
Na Na9 1 0.71670500 0.34988400 0.71670500 1.0
Na Na10 1 0.71670500 0.71670500 0.71670500 1.0
Na Na11 1 0.74067600 0.50150800 0.12890800 1.0
Na Na12 1 0.50150800 0.12890800 0.74067600 1.0
Na Na13 1 0.49849200 0.87109200 0.25932400 1.0
Na Na14 1 0.25932400 0.87109200 0.87109200 1.0
Na Na15 1 0.49849200 0.25932400 0.87109200 1.0
Na Na16 1 0.12890800 0.74067600 0.12890800 1.0
Na Na17 1 0.12890800 0.74067600 0.50150800 1.0
Na Na18 1 0.28329500 0.65011600 0.28329500 1.0
Na Na19 1 0.74067600 0.12890800 0.12890800 1.0
Na Na20 1 0.50150800 0.74067600 0.12890800 1.0
Na Na21 1 0.25932400 0.49849200 0.87109200 1.0
Na Na22 1 0.12890800 0.50150800 0.12890800 1.0
Na Na23 1 0.37500000 0.37500000 0.37500000 1.0
Na Na24 1 0.25932400 0.87109200 0.49849200 1.0
Na Na25 1 0.65011600 0.28329500 0.28329500 1.0
Na Na26 1 0.87109200 0.49849200 0.25932400 1.0
Na Na27 1 0.12890800 0.12890800 0.50150800 1.0
Na Na28 1 0.49849200 0.87109200 0.87109200 1.0
Na Na29 1 0.34988400 0.71670500 0.71670500 1.0
Na Na30 1 0.50150800 0.12890800 0.12890800 1.0
Na Na31 1 0.28329500 0.28329500 0.28329500 1.0
Na Na32 1 0.87109200 0.87109200 0.25932400 1.0
Na Na33 1 0.12890800 0.50150800 0.74067600 1.0
In In34 1 0.92574500 0.72829100 0.11767400 1.0
In In35 1 0.07425500 0.27170900 0.27170900 1.0
In In36 1 0.27170900 0.07425500 0.88232600 1.0
In In37 1 0.72829100 0.92574500 0.72829100 1.0
In In38 1 0.11767400 0.92574500 0.72829100 1.0
In In39 1 0.92574500 0.72829100 0.72829100 1.0
In In40 1 0.72829100 0.11767400 0.72829100 1.0
In In41 1 0.72829100 0.92574500 0.11767400 1.0
In In42 1 0.07425500 0.27170900 0.88232600 1.0
In In43 1 0.27170900 0.88232600 0.27170900 1.0
In In44 1 0.88232600 0.27170900 0.07425500 1.0
In In45 1 0.11767400 0.72829100 0.92574500 1.0
In In46 1 0.72829100 0.72829100 0.92574500 1.0
In In47 1 0.72829100 0.72829100 0.11767400 1.0
In In48 1 0.72829100 0.11767400 0.92574500 1.0
In In49 1 0.07425500 0.88232600 0.27170900 1.0
In In50 1 0.88232600 0.07425500 0.27170900 1.0
In In51 1 0.27170900 0.07425500 0.27170900 1.0
In In52 1 0.27170900 0.27170900 0.88232600 1.0
In In53 1 0.92574500 0.11767400 0.72829100 1.0
In In54 1 0.11767400 0.72829100 0.72829100 1.0
In In55 1 0.27170900 0.27170900 0.07425500 1.0
In In56 1 0.27170900 0.88232600 0.07425500 1.0
In In57 1 0.88232600 0.27170900 0.27170900 1.0
Ga Ga58 1 0.96255600 0.31769800 0.60987300 1.0
Ga Ga59 1 0.50617300 0.15866800 0.50617300 1.0
Ga Ga60 1 0.96017800 0.61946500 0.96017800 1.0
Ga Ga61 1 0.39012700 0.03744400 0.39012700 1.0
Ga Ga62 1 0.15866800 0.50617300 0.50617300 1.0
Ga Ga63 1 0.60987300 0.31769800 0.60987300 1.0
Ga Ga64 1 0.68230200 0.39012700 0.39012700 1.0
Ga Ga65 1 0.03982200 0.03982200 0.38053500 1.0
Ga Ga66 1 0.50617300 0.32898600 0.15866800 1.0
Ga Ga67 1 0.32898600 0.15866800 0.50617300 1.0
Ga Ga68 1 0.60987300 0.96255600 0.31769800 1.0
Ga Ga69 1 0.67101400 0.49382700 0.49382700 1.0
Ga Ga70 1 0.50617300 0.50617300 0.15866800 1.0
Ga Ga71 1 0.61946500 0.96017800 0.96017800 1.0
Ga Ga72 1 0.84133200 0.49382700 0.67101400 1.0
Ga Ga73 1 0.15866800 0.32898600 0.50617300 1.0
Ga Ga74 1 0.60987300 0.60987300 0.96255600 1.0
Ga Ga75 1 0.39012700 0.39012700 0.03744400 1.0
Ga Ga76 1 0.03982200 0.03982200 0.03982200 1.0
Ga Ga77 1 0.49382700 0.84133200 0.67101400 1.0
Ga Ga78 1 0.67101400 0.84133200 0.49382700 1.0
Ga Ga79 1 0.49382700 0.84133200 0.49382700 1.0
Ga Ga80 1 0.32898600 0.50617300 0.50617300 1.0
Ga Ga81 1 0.03744400 0.39012700 0.68230200 1.0
Ga Ga82 1 0.49382700 0.49382700 0.84133200 1.0
Ga Ga83 1 0.12500000 0.12500000 0.12500000 1.0
Ga Ga84 1 0.31769800 0.60987300 0.60987300 1.0
Ga Ga85 1 0.96017800 0.96017800 0.61946500 1.0
Ga Ga86 1 0.39012700 0.68230200 0.39012700 1.0
Ga Ga87 1 0.38053500 0.03982200 0.03982200 1.0
Ga Ga88 1 0.31769800 0.60987300 0.96255600 1.0
Ga Ga89 1 0.50617300 0.32898600 0.50617300 1.0
Ga Ga90 1 0.15866800 0.50617300 0.32898600 1.0
Ga Ga91 1 0.32898600 0.50617300 0.15866800 1.0
Ga Ga92 1 0.03982200 0.38053500 0.03982200 1.0
Ga Ga93 1 0.68230200 0.03744400 0.39012700 1.0
Ga Ga94 1 0.84133200 0.49382700 0.49382700 1.0
Ga Ga95 1 0.96017800 0.96017800 0.96017800 1.0
Ga Ga96 1 0.39012700 0.68230200 0.03744400 1.0
Ga Ga97 1 0.03744400 0.39012700 0.39012700 1.0
Ga Ga98 1 0.67101400 0.49382700 0.84133200 1.0
Ga Ga99 1 0.60987300 0.31769800 0.96255600 1.0
Ga Ga100 1 0.96255600 0.60987300 0.31769800 1.0
Ga Ga101 1 0.68230200 0.39012700 0.03744400 1.0
Ga Ga102 1 0.31769800 0.96255600 0.60987300 1.0
Ga Ga103 1 0.39012700 0.03744400 0.68230200 1.0
Ga Ga104 1 0.49382700 0.67101400 0.84133200 1.0
Ga Ga105 1 0.84133200 0.67101400 0.49382700 1.0
Ga Ga106 1 0.50617300 0.15866800 0.32898600 1.0
Ga Ga107 1 0.60987300 0.96255600 0.60987300 1.0
Ga Ga108 1 0.60987300 0.60987300 0.31769800 1.0
Ga Ga109 1 0.49382700 0.67101400 0.49382700 1.0
Ga Ga110 1 0.87500000 0.87500000 0.87500000 1.0
Ga Ga111 1 0.49382700 0.49382700 0.67101400 1.0
Ga Ga112 1 0.50617300 0.50617300 0.32898600 1.0
Ga Ga113 1 0.39012700 0.39012700 0.68230200 1.0
Ga Ga114 1 0.96255600 0.60987300 0.60987300 1.0
Ga Ga115 1 0.03744400 0.68230200 0.39012700 1.0