基础信息
化学式
Sm15(Ni4P3)7
MP-ID
mp-1211636
元素数
3
位点数
128
密度
7.5364
g/cm³
体积
2,004.72
ų
晶胞参数 a
3.9179
Å
晶胞参数 b
24.3073
Å
晶胞参数 c
24.3073
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P6_3/m
点群
6/m
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
-1.02513
eV/atom
能量/原子
-6.43681
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-6.4368
eV/atom
体积/原子
15.66
ų
c/a 比
6.2043
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
0.0145
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000010
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
Ni · 0.438
元素家族
3d-TM
溶质分数
0.563
间隙分数
0.328
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0674
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.8740
J/mol·K
Ω 参数
0.6055
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
21.706%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.3839
越小混合越稳定
VEC
7.422
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-17.227
kJ/mol 且负值为放热混合
熵归一化
0.9716
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-1211636
参考引用
The crystal structure and related material properties of Sm15(Ni4P3)7 were obtained from the Materials Project database (MP-ID: mp-1211636, 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_Sm15(Ni4P3)7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91785447
_cell_length_b 24.30734490
_cell_length_c 24.30734490
_cell_angle_alpha 119.99999970
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm15(Ni4P3)7
_chemical_formula_sum 'Sm30 Ni56 P42'
_cell_volume 2004.72118362
_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
Sm Sm0 1 0.75000000 0.61434550 0.75741451 1.0
Sm Sm1 1 0.25000000 0.38565450 0.24258549 1.0
Sm Sm2 1 0.75000000 0.14306901 0.38565450 1.0
Sm Sm3 1 0.25000000 0.85693099 0.61434550 1.0
Sm Sm4 1 0.75000000 0.24258549 0.85693099 1.0
Sm Sm5 1 0.25000000 0.75741451 0.14306901 1.0
Sm Sm6 1 0.75000000 0.46769262 0.58490928 1.0
Sm Sm7 1 0.25000000 0.53230738 0.41509072 1.0
Sm Sm8 1 0.75000000 0.11721666 0.53230738 1.0
Sm Sm9 1 0.25000000 0.88278334 0.46769262 1.0
Sm Sm10 1 0.75000000 0.41509072 0.88278334 1.0
Sm Sm11 1 0.25000000 0.58490928 0.11721666 1.0
Sm Sm12 1 0.75000000 0.58723634 0.90807972 1.0
Sm Sm13 1 0.25000000 0.41276366 0.09192028 1.0
Sm Sm14 1 0.75000000 0.32084338 0.41276366 1.0
Sm Sm15 1 0.25000000 0.67915662 0.58723634 1.0
Sm Sm16 1 0.75000000 0.09192028 0.67915662 1.0
Sm Sm17 1 0.25000000 0.90807972 0.32084338 1.0
Sm Sm18 1 0.75000000 0.44076988 0.73386622 1.0
Sm Sm19 1 0.25000000 0.55923012 0.26613378 1.0
Sm Sm20 1 0.75000000 0.29309634 0.55923012 1.0
Sm Sm21 1 0.25000000 0.70690366 0.44076988 1.0
Sm Sm22 1 0.75000000 0.26613378 0.70690366 1.0
Sm Sm23 1 0.25000000 0.73386622 0.29309634 1.0
Sm Sm24 1 0.75000000 0.75838605 0.93070787 1.0
Sm Sm25 1 0.25000000 0.24161395 0.06929213 1.0
Sm Sm26 1 0.75000000 0.17232182 0.24161395 1.0
Sm Sm27 1 0.25000000 0.82767818 0.75838605 1.0
Sm Sm28 1 0.75000000 0.06929213 0.82767818 1.0
Sm Sm29 1 0.25000000 0.93070787 0.17232182 1.0
Ni Ni30 1 0.75000000 0.61062101 0.62939770 1.0
Ni Ni31 1 0.25000000 0.38937899 0.37060230 1.0
Ni Ni32 1 0.75000000 0.01877669 0.38937899 1.0
Ni Ni33 1 0.25000000 0.98122331 0.61062101 1.0
Ni Ni34 1 0.75000000 0.37060230 0.98122331 1.0
Ni Ni35 1 0.25000000 0.62939770 0.01877669 1.0
Ni Ni36 1 0.75000000 0.69220829 0.18507634 1.0
Ni Ni37 1 0.25000000 0.30779171 0.81492366 1.0
Ni Ni38 1 0.75000000 0.49286805 0.30779171 1.0
Ni Ni39 1 0.25000000 0.50713195 0.69220829 1.0
Ni Ni40 1 0.75000000 0.81492366 0.50713195 1.0
Ni Ni41 1 0.25000000 0.18507634 0.49286805 1.0
Ni Ni42 1 0.75000000 0.99401623 0.53722825 1.0
Ni Ni43 1 0.25000000 0.00598377 0.46277175 1.0
Ni Ni44 1 0.75000000 0.54321202 0.00598377 1.0
Ni Ni45 1 0.25000000 0.45678798 0.99401623 1.0
Ni Ni46 1 0.75000000 0.46277175 0.45678798 1.0
Ni Ni47 1 0.25000000 0.53722825 0.54321202 1.0
Ni Ni48 1 0.75000000 0.66666700 0.33333300 1.0
Ni Ni49 1 0.25000000 0.33333300 0.66666700 1.0
Ni Ni50 1 0.75000000 0.90014521 0.96549448 1.0
Ni Ni51 1 0.25000000 0.09985479 0.03450552 1.0
Ni Ni52 1 0.75000000 0.06534927 0.09985479 1.0
Ni Ni53 1 0.25000000 0.93465073 0.90014521 1.0
Ni Ni54 1 0.75000000 0.03450552 0.93465073 1.0
Ni Ni55 1 0.25000000 0.96549448 0.06534927 1.0
Ni Ni56 1 0.75000000 0.71563697 0.03128964 1.0
Ni Ni57 1 0.25000000 0.28436303 0.96871036 1.0
Ni Ni58 1 0.75000000 0.31565267 0.28436303 1.0
Ni Ni59 1 0.25000000 0.68434733 0.71563697 1.0
Ni Ni60 1 0.75000000 0.96871036 0.68434733 1.0
Ni Ni61 1 0.25000000 0.03128964 0.31565267 1.0
Ni Ni62 1 0.75000000 0.88796446 0.06085732 1.0
Ni Ni63 1 0.25000000 0.11203554 0.93914268 1.0
Ni Ni64 1 0.75000000 0.17289286 0.11203554 1.0
Ni Ni65 1 0.25000000 0.82710714 0.88796446 1.0
Ni Ni66 1 0.75000000 0.93914268 0.82710714 1.0
Ni Ni67 1 0.25000000 0.06085732 0.17289286 1.0
Ni Ni68 1 0.75000000 0.84044830 0.35996039 1.0
Ni Ni69 1 0.25000000 0.15955170 0.64003961 1.0
Ni Ni70 1 0.75000000 0.51951208 0.15955170 1.0
Ni Ni71 1 0.25000000 0.48048792 0.84044830 1.0
Ni Ni72 1 0.75000000 0.64003961 0.48048792 1.0
Ni Ni73 1 0.25000000 0.35996039 0.51951208 1.0
Ni Ni74 1 0.75000000 0.75974952 0.80229769 1.0
Ni Ni75 1 0.25000000 0.24025048 0.19770231 1.0
Ni Ni76 1 0.75000000 0.04254816 0.24025048 1.0
Ni Ni77 1 0.25000000 0.95745184 0.75974952 1.0
Ni Ni78 1 0.75000000 0.19770231 0.95745184 1.0
Ni Ni79 1 0.25000000 0.80229769 0.04254816 1.0
Ni Ni80 1 0.75000000 0.86535861 0.21118119 1.0
Ni Ni81 1 0.25000000 0.13464139 0.78881881 1.0
Ni Ni82 1 0.75000000 0.34582258 0.13464139 1.0
Ni Ni83 1 0.25000000 0.65417742 0.86535861 1.0
Ni Ni84 1 0.75000000 0.78881881 0.65417742 1.0
Ni Ni85 1 0.25000000 0.21118119 0.34582258 1.0
P P86 1 0.75000000 0.99494838 0.13052640 1.0
P P87 1 0.25000000 0.00505162 0.86947360 1.0
P P88 1 0.75000000 0.13557802 0.00505162 1.0
P P89 1 0.25000000 0.86442198 0.99494838 1.0
P P90 1 0.75000000 0.86947360 0.86442198 1.0
P P91 1 0.25000000 0.13052640 0.13557802 1.0
P P92 1 0.75000000 0.82348710 0.10441138 1.0
P P93 1 0.25000000 0.17651290 0.89558862 1.0
P P94 1 0.75000000 0.28092428 0.17651290 1.0
P P95 1 0.25000000 0.71907572 0.82348710 1.0
P P96 1 0.75000000 0.89558862 0.71907572 1.0
P P97 1 0.25000000 0.10441138 0.28092428 1.0
P P98 1 0.75000000 0.79958470 0.25244757 1.0
P P99 1 0.25000000 0.20041530 0.74755243 1.0
P P100 1 0.75000000 0.45286287 0.20041530 1.0
P P101 1 0.25000000 0.54713713 0.79958470 1.0
P P102 1 0.75000000 0.74755243 0.54713713 1.0
P P103 1 0.25000000 0.25244757 0.45286287 1.0
P P104 1 0.75000000 0.94657072 0.42609698 1.0
P P105 1 0.25000000 0.05342928 0.57390302 1.0
P P106 1 0.75000000 0.47952626 0.05342928 1.0
P P107 1 0.25000000 0.52047374 0.94657072 1.0
P P108 1 0.75000000 0.57390302 0.52047374 1.0
P P109 1 0.25000000 0.42609698 0.47952626 1.0
P P110 1 0.75000000 0.65202773 0.07867346 1.0
P P111 1 0.25000000 0.34797227 0.92132654 1.0
P P112 1 0.75000000 0.42664573 0.34797227 1.0
P P113 1 0.25000000 0.57335427 0.65202773 1.0
P P114 1 0.75000000 0.92132654 0.57335427 1.0
P P115 1 0.25000000 0.07867346 0.42664573 1.0
P P116 1 0.75000000 0.77353277 0.40012681 1.0
P P117 1 0.25000000 0.22646723 0.59987319 1.0
P P118 1 0.75000000 0.62659404 0.22646723 1.0
P P119 1 0.25000000 0.37340596 0.77353277 1.0
P P120 1 0.75000000 0.59987319 0.37340596 1.0
P P121 1 0.25000000 0.40012681 0.62659404 1.0
P P122 1 0.75000000 0.97117199 0.27859235 1.0
P P123 1 0.25000000 0.02882801 0.72140765 1.0
P P124 1 0.75000000 0.30742035 0.02882801 1.0
P P125 1 0.25000000 0.69257965 0.97117199 1.0
P P126 1 0.75000000 0.72140765 0.69257965 1.0
P P127 1 0.25000000 0.27859235 0.30742035 1.0