基础信息
化学式
Y13Sn31Pd40
MP-ID
mp-680706
元素数
3
位点数
168
密度
9.0855
g/cm³
体积
3,323.65
ų
晶胞参数 a
20.2134
Å
晶胞参数 b
20.2134
Å
晶胞参数 c
9.3930
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6/mmm
点群
6/mmm
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
Yes
堆积分数
0.7405
能量属性
形成能/原子
-0.75734
eV/atom
能量/原子
-5.71103
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-5.7110
eV/atom
体积/原子
19.78
ų
c/a 比
0.4647
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
0.6612
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000200
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
Pd · 0.476
元素家族
4d-TM
溶质分数
0.524
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
1.0099
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.3967
J/mol·K
Ω 参数
0.2933
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
9.938%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.3349
越小混合越稳定
VEC
6.702
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-38.232
kJ/mol 且负值为放热混合
熵归一化
0.9193
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-680706
参考引用
The crystal structure and related material properties of Y13Sn31Pd40 were obtained from the Materials Project database (MP-ID: mp-680706, 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_Y13Sn31Pd40
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 20.21344352
_cell_length_b 20.21344324
_cell_length_c 9.39300467
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000046
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y13Sn31Pd40
_chemical_formula_sum 'Y26 Sn62 Pd80'
_cell_volume 3323.65374043
_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
Y Y0 1 0.57680627 0.15361254 0.50000000 1.0
Y Y1 1 0.42319373 0.57680627 0.50000000 1.0
Y Y2 1 0.84638746 0.42319373 0.50000000 1.0
Y Y3 1 0.51381745 0.75690873 0.00000000 1.0
Y Y4 1 0.72924796 0.00000000 0.71091004 1.0
Y Y5 1 0.72924796 0.00000000 0.28908996 1.0
Y Y6 1 0.24309127 0.48618255 0.00000000 1.0
Y Y7 1 0.00000000 0.00000000 0.20867547 1.0
Y Y8 1 0.27075204 0.00000000 0.28908996 1.0
Y Y9 1 0.15361254 0.57680627 0.50000000 1.0
Y Y10 1 0.24309127 0.75690873 0.00000000 1.0
Y Y11 1 0.57680627 0.42319373 0.50000000 1.0
Y Y12 1 0.72924796 0.72924796 0.71091004 1.0
Y Y13 1 0.27075204 0.27075204 0.28908996 1.0
Y Y14 1 0.27075204 0.00000000 0.71091004 1.0
Y Y15 1 0.00000000 0.72924796 0.71091004 1.0
Y Y16 1 0.00000000 0.72924796 0.28908996 1.0
Y Y17 1 0.00000000 0.27075204 0.28908996 1.0
Y Y18 1 0.75690873 0.51381745 0.00000000 1.0
Y Y19 1 0.27075204 0.27075204 0.71091004 1.0
Y Y20 1 0.75690873 0.24309127 0.00000000 1.0
Y Y21 1 0.00000000 0.27075204 0.71091004 1.0
Y Y22 1 0.72924796 0.72924796 0.28908996 1.0
Y Y23 1 0.42319373 0.84638746 0.50000000 1.0
Y Y24 1 0.48618255 0.24309127 0.00000000 1.0
Y Y25 1 0.00000000 0.00000000 0.79132453 1.0
Sn Sn26 1 0.82268118 0.64536235 0.76830658 1.0
Sn Sn27 1 0.60704741 0.21409481 0.81382899 1.0
Sn Sn28 1 0.60704741 0.21409481 0.18617101 1.0
Sn Sn29 1 0.39295259 0.60704741 0.18617101 1.0
Sn Sn30 1 0.12592406 0.41132023 0.50000000 1.0
Sn Sn31 1 0.00000000 0.50000000 0.73979210 1.0
Sn Sn32 1 0.17731882 0.82268118 0.23169342 1.0
Sn Sn33 1 0.35463765 0.17731882 0.23169342 1.0
Sn Sn34 1 0.50000000 0.00000000 0.26020790 1.0
Sn Sn35 1 0.00000000 0.16198910 0.00000000 1.0
Sn Sn36 1 0.28539617 0.41132023 0.50000000 1.0
Sn Sn37 1 0.82268118 0.64536235 0.23169342 1.0
Sn Sn38 1 0.71460383 0.12592406 0.50000000 1.0
Sn Sn39 1 0.16198910 0.16198910 0.00000000 1.0
Sn Sn40 1 0.58867977 0.71460383 0.50000000 1.0
Sn Sn41 1 0.21409481 0.60704741 0.18617101 1.0
Sn Sn42 1 0.85405678 0.00000000 0.50000000 1.0
Sn Sn43 1 0.00000000 0.50000000 0.26020790 1.0
Sn Sn44 1 0.33333300 0.66666700 0.50000000 1.0
Sn Sn45 1 0.60704741 0.39295259 0.18617101 1.0
Sn Sn46 1 0.83801090 0.00000000 0.00000000 1.0
Sn Sn47 1 0.85405678 0.85405678 0.50000000 1.0
Sn Sn48 1 0.82268118 0.17731882 0.23169342 1.0
Sn Sn49 1 0.64536235 0.82268118 0.76830658 1.0
Sn Sn50 1 0.60704741 0.39295259 0.81382899 1.0
Sn Sn51 1 0.14594322 0.00000000 0.50000000 1.0
Sn Sn52 1 0.66666700 0.33333300 0.50000000 1.0
Sn Sn53 1 0.41132023 0.28539617 0.50000000 1.0
Sn Sn54 1 0.50000000 0.00000000 0.73979210 1.0
Sn Sn55 1 0.35463765 0.17731882 0.76830658 1.0
Sn Sn56 1 0.78590519 0.39295259 0.18617101 1.0
Sn Sn57 1 1.00000000 0.85405678 0.50000000 1.0
Sn Sn58 1 1.00000000 0.83801090 0.00000000 1.0
Sn Sn59 1 0.14594322 0.14594322 0.50000000 1.0
Sn Sn60 1 0.39295259 0.60704741 0.81382899 1.0
Sn Sn61 1 0.50000000 0.50000000 0.73979210 1.0
Sn Sn62 1 0.82268118 0.17731882 0.76830658 1.0
Sn Sn63 1 0.12592406 0.71460383 0.50000000 1.0
Sn Sn64 1 0.83801090 0.83801090 0.00000000 1.0
Sn Sn65 1 0.87407594 0.28539617 0.50000000 1.0
Sn Sn66 1 0.39295259 0.78590519 0.18617101 1.0
Sn Sn67 1 0.00000000 0.61275258 0.00000000 1.0
Sn Sn68 1 0.17731882 0.35463765 0.23169342 1.0
Sn Sn69 1 0.00000000 0.14594322 0.50000000 1.0
Sn Sn70 1 0.50000000 0.50000000 0.26020790 1.0
Sn Sn71 1 0.38724742 0.00000000 0.00000000 1.0
Sn Sn72 1 0.64536235 0.82268118 0.23169342 1.0
Sn Sn73 1 0.17731882 0.35463765 0.76830658 1.0
Sn Sn74 1 0.39295259 0.78590519 0.81382899 1.0
Sn Sn75 1 0.21409481 0.60704741 0.81382899 1.0
Sn Sn76 1 0.78590519 0.39295259 0.81382899 1.0
Sn Sn77 1 0.58867977 0.87407594 0.50000000 1.0
Sn Sn78 1 0.71460383 0.58867977 0.50000000 1.0
Sn Sn79 1 0.41132023 0.12592406 0.50000000 1.0
Sn Sn80 1 0.17731882 0.82268118 0.76830658 1.0
Sn Sn81 1 0.38724742 0.38724742 0.00000000 1.0
Sn Sn82 1 0.87407594 0.58867977 0.50000000 1.0
Sn Sn83 1 0.16198910 0.00000000 0.00000000 1.0
Sn Sn84 1 0.28539617 0.87407594 0.50000000 1.0
Sn Sn85 1 0.61275258 0.61275258 0.00000000 1.0
Sn Sn86 1 0.61275258 0.00000000 0.00000000 1.0
Sn Sn87 1 1.00000000 0.38724742 0.00000000 1.0
Pd Pd88 1 0.10576703 0.65841698 0.77889359 1.0
Pd Pd89 1 0.26045193 0.73954807 0.65281949 1.0
Pd Pd90 1 0.73954807 0.26045193 0.34718051 1.0
Pd Pd91 1 0.32071493 0.23572018 0.00000000 1.0
Pd Pd92 1 0.57706026 0.00000000 0.50000000 1.0
Pd Pd93 1 0.44735005 0.34158302 0.22110641 1.0
Pd Pd94 1 0.47909614 0.73954807 0.65281949 1.0
Pd Pd95 1 0.08911028 0.54455514 0.00000000 1.0
Pd Pd96 1 0.54455514 0.45544486 0.00000000 1.0
Pd Pd97 1 0.26045193 0.73954807 0.34718051 1.0
Pd Pd98 1 0.91500525 0.67928507 0.00000000 1.0
Pd Pd99 1 0.82489564 0.91244782 0.24329765 1.0
Pd Pd100 1 0.65841698 0.55264995 0.22110641 1.0
Pd Pd101 1 0.91244782 0.08755218 0.75670235 1.0
Pd Pd102 1 0.89423297 0.34158302 0.77889359 1.0
Pd Pd103 1 0.73954807 0.47909614 0.34718051 1.0
Pd Pd104 1 0.55264995 0.65841698 0.22110641 1.0
Pd Pd105 1 0.08499475 0.76427982 0.00000000 1.0
Pd Pd106 1 0.65841698 0.10576703 0.22110641 1.0
Pd Pd107 1 0.73954807 0.47909614 0.65281949 1.0
Pd Pd108 1 0.67928507 0.76427982 0.00000000 1.0
Pd Pd109 1 0.14211402 0.85788598 0.50000000 1.0
Pd Pd110 1 0.91244782 0.82489564 0.24329765 1.0
Pd Pd111 1 0.26045193 0.52090386 0.65281949 1.0
Pd Pd112 1 0.55264995 0.65841698 0.77889359 1.0
Pd Pd113 1 0.76427982 0.67928507 0.00000000 1.0
Pd Pd114 1 0.89423297 0.34158302 0.22110641 1.0
Pd Pd115 1 0.65841698 0.55264995 0.77889359 1.0
Pd Pd116 1 0.52090386 0.26045193 0.34718051 1.0
Pd Pd117 1 0.08755218 0.17510436 0.75670235 1.0
Pd Pd118 1 0.08755218 0.17510436 0.24329765 1.0
Pd Pd119 1 0.85788598 0.71577196 0.50000000 1.0
Pd Pd120 1 0.33333300 0.66666700 0.00000000 1.0
Pd Pd121 1 0.14211402 0.28422804 0.50000000 1.0
Pd Pd122 1 0.45544486 0.91088972 0.00000000 1.0
Pd Pd123 1 0.82489564 0.91244782 0.75670235 1.0
Pd Pd124 1 0.91244782 0.08755218 0.24329765 1.0
Pd Pd125 1 0.45544486 0.54455514 0.00000000 1.0
Pd Pd126 1 0.26045193 0.52090386 0.34718051 1.0
Pd Pd127 1 0.65841698 0.10576703 0.77889359 1.0
Pd Pd128 1 0.91244782 0.82489564 0.75670235 1.0
Pd Pd129 1 0.17510436 0.08755218 0.75670235 1.0
Pd Pd130 1 0.52090386 0.26045193 0.65281949 1.0
Pd Pd131 1 0.34158302 0.89423297 0.22110641 1.0
Pd Pd132 1 0.57706026 0.57706026 0.50000000 1.0
Pd Pd133 1 0.23572018 0.91500525 0.00000000 1.0
Pd Pd134 1 0.32071493 0.08499475 0.00000000 1.0
Pd Pd135 1 0.00000000 0.42293974 0.50000000 1.0
Pd Pd136 1 0.85788598 0.14211402 0.50000000 1.0
Pd Pd137 1 0.42293974 0.42293974 0.50000000 1.0
Pd Pd138 1 0.66666700 0.33333300 0.00000000 1.0
Pd Pd139 1 0.17510436 0.08755218 0.24329765 1.0
Pd Pd140 1 0.42293974 0.00000000 0.50000000 1.0
Pd Pd141 1 0.71577196 0.85788598 0.50000000 1.0
Pd Pd142 1 0.08755218 0.91244782 0.24329765 1.0
Pd Pd143 1 0.54455514 0.08911028 0.00000000 1.0
Pd Pd144 1 0.34158302 0.44735005 0.22110641 1.0
Pd Pd145 1 0.08499475 0.32071493 0.00000000 1.0
Pd Pd146 1 0.34158302 0.89423297 0.77889359 1.0
Pd Pd147 1 0.76427982 0.08499475 0.00000000 1.0
Pd Pd148 1 0.44735005 0.10576703 0.22110641 1.0
Pd Pd149 1 0.44735005 0.34158302 0.77889359 1.0
Pd Pd150 1 0.28422804 0.14211402 0.50000000 1.0
Pd Pd151 1 0.34158302 0.44735005 0.77889359 1.0
Pd Pd152 1 0.67928507 0.91500525 0.00000000 1.0
Pd Pd153 1 0.44735005 0.10576703 0.77889359 1.0
Pd Pd154 1 0.89423297 0.55264995 0.77889359 1.0
Pd Pd155 1 0.73954807 0.26045193 0.65281949 1.0
Pd Pd156 1 0.10576703 0.65841698 0.22110641 1.0
Pd Pd157 1 0.23572018 0.32071493 0.00000000 1.0
Pd Pd158 1 0.55264995 0.89423297 0.22110641 1.0
Pd Pd159 1 0.08755218 0.91244782 0.75670235 1.0
Pd Pd160 1 0.10576703 0.44735005 0.22110641 1.0
Pd Pd161 1 0.10576703 0.44735005 0.77889359 1.0
Pd Pd162 1 0.91500525 0.23572018 0.00000000 1.0
Pd Pd163 1 0.55264995 0.89423297 0.77889359 1.0
Pd Pd164 1 0.89423297 0.55264995 0.22110641 1.0
Pd Pd165 1 0.00000000 0.57706026 0.50000000 1.0
Pd Pd166 1 0.47909614 0.73954807 0.34718051 1.0
Pd Pd167 1 0.91088972 0.45544486 0.00000000 1.0