基础信息
化学式
Sm25Ni49P33
MP-ID
mp-680451
元素数
3
位点数
107
密度
7.7510
g/cm³
体积
1,640.42
ų
晶胞参数 a
22.0534
Å
晶胞参数 b
22.0650
Å
晶胞参数 c
3.8926
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P-6m2
点群
-6m2
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
-0.99668
eV/atom
能量/原子
-6.41633
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-6.4163
eV/atom
体积/原子
15.33
ų
c/a 比
0.1765
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
0.0001
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
Ni · 0.458
元素家族
3d-TM
溶质分数
0.542
间隙分数
0.308
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0602
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.8141
J/mol·K
Ω 参数
0.6259
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
21.525%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.3803
越小混合越稳定
VEC
7.523
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-16.948
kJ/mol 且负值为放热混合
熵归一化
0.9650
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-680451
参考引用
The crystal structure and related material properties of Sm25Ni49P33 were obtained from the Materials Project database (MP-ID: mp-680451, 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_Sm25Ni49P33
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 22.05336001
_cell_length_b 22.06502777
_cell_length_c 3.89262559
_cell_angle_alpha 89.99985601
_cell_angle_beta 90.00003554
_cell_angle_gamma 119.99928704
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm25Ni49P33
_chemical_formula_sum 'Sm25 Ni49 P33'
_cell_volume 1640.42217183
_cell_formula_units_Z 1
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 0.90719519 0.09274880 0.49999938 1.0
Sm Sm1 1 0.36989969 0.09490627 0.49999969 1.0
Sm Sm2 1 0.15619272 0.31242747 0.99999807 1.0
Sm Sm3 1 0.15379829 0.48804570 0.00000047 1.0
Sm Sm4 1 0.33419674 0.84613430 0.00000077 1.0
Sm Sm5 1 0.18557545 0.09278863 0.49999827 1.0
Sm Sm6 1 0.33331958 0.66666365 0.00000257 1.0
Sm Sm7 1 0.90509735 0.27503095 0.49999831 1.0
Sm Sm8 1 0.54727705 0.45275431 0.50000418 1.0
Sm Sm9 1 0.90552848 0.45277212 0.49999963 1.0
Sm Sm10 1 0.15375980 0.66574760 0.00000229 1.0
Sm Sm11 1 0.51200384 0.66580255 0.00000047 1.0
Sm Sm12 1 0.68767509 0.84383449 0.00000188 1.0
Sm Sm13 1 0.90508443 0.63008133 0.50000159 1.0
Sm Sm14 1 0.54724570 0.09449653 0.50000061 1.0
Sm Sm15 1 0.90714731 0.81433578 0.50000225 1.0
Sm Sm16 1 0.72611146 0.27400667 0.50000252 1.0
Sm Sm17 1 0.15617843 0.84376885 0.99999749 1.0
Sm Sm18 1 0.72501021 0.63008602 0.50000020 1.0
Sm Sm19 1 0.51198261 0.84614274 0.00000545 1.0
Sm Sm20 1 0.33421253 0.48810371 0.00000087 1.0
Sm Sm21 1 0.72611654 0.45217819 0.49999959 1.0
Sm Sm22 1 0.54793126 0.27399285 0.49999898 1.0
Sm Sm23 1 0.72500210 0.09492093 0.50000298 1.0
Sm Sm24 1 0.36991608 0.27496816 0.50000118 1.0
Ni Ni25 1 0.48491339 0.51511987 0.00000049 1.0
Ni Ni26 1 0.91728631 0.95861297 0.49999231 1.0
Ni Ni27 1 0.48819298 0.15428860 0.00000217 1.0
Ni Ni28 1 0.66259090 0.69267539 0.00000167 1.0
Ni Ni29 1 0.02884065 0.86174599 0.99999630 1.0
Ni Ni30 1 0.48491011 0.96978514 0.99999312 1.0
Ni Ni31 1 0.03011021 0.24945085 0.50000217 1.0
Ni Ni32 1 0.02882554 0.16709077 0.99999953 1.0
Ni Ni33 1 0.30727349 0.96984059 0.99999307 1.0
Ni Ni34 1 0.07217385 0.03606746 -0.00000156 1.0
Ni Ni35 1 0.66612595 0.15428818 0.00000576 1.0
Ni Ni36 1 0.75052467 0.96983019 0.49999551 1.0
Ni Ni37 1 0.21342379 0.60672671 0.49999985 1.0
Ni Ni38 1 0.03009272 0.33743161 0.99999864 1.0
Ni Ni39 1 0.02894185 0.42631138 0.49999747 1.0
Ni Ni40 1 0.75058629 0.78070649 0.50000009 1.0
Ni Ni41 1 0.39327894 0.60671840 0.49999740 1.0
Ni Ni42 1 0.96388714 0.92777224 0.99999138 1.0
Ni Ni43 1 0.83291057 0.97115417 0.00000391 1.0
Ni Ni44 1 0.21932003 0.96983612 0.49999640 1.0
Ni Ni45 1 0.13825407 0.97107635 0.00000586 1.0
Ni Ni46 1 0.66254556 0.96984619 0.00000187 1.0
Ni Ni47 1 0.83297673 0.86180422 0.00000041 1.0
Ni Ni48 1 0.57366404 0.60261830 0.49999925 1.0
Ni Ni49 1 0.03017065 0.51509761 0.00000640 1.0
Ni Ni50 1 0.03009178 0.78067277 0.50000457 1.0
Ni Ni51 1 0.57365904 0.97101348 0.49999457 1.0
Ni Ni52 1 0.39733832 0.42630349 0.49999898 1.0
Ni Ni53 1 0.03005361 0.69268765 0.99999348 1.0
Ni Ni54 1 0.04133101 0.95857865 0.50001150 1.0
Ni Ni55 1 0.30980587 0.15490077 0.00000486 1.0
Ni Ni56 1 0.13825609 0.16715002 0.00000259 1.0
Ni Ni57 1 0.96387076 0.03608604 -0.00000178 1.0
Ni Ni58 1 0.39734537 0.97101120 0.50000174 1.0
Ni Ni59 1 0.57123629 0.78558416 0.50000272 1.0
Ni Ni60 1 0.21438133 0.42878123 0.50000402 1.0
Ni Ni61 1 0.66672091 0.33339075 0.99999505 1.0
Ni Ni62 1 0.66617372 0.51190391 0.99999243 1.0
Ni Ni63 1 0.30734312 0.33747936 0.99999878 1.0
Ni Ni64 1 0.21435524 0.78555928 0.50000281 1.0
Ni Ni65 1 0.84506397 0.69015869 0.99999094 1.0
Ni Ni66 1 0.39325023 0.78649056 0.50000480 1.0
Ni Ni67 1 0.84574653 0.33395324 0.99999458 1.0
Ni Ni68 1 0.48822155 0.33396436 0.00000270 1.0
Ni Ni69 1 0.21934863 0.24947674 0.49999770 1.0
Ni Ni70 1 0.04132230 0.08269784 0.49999101 1.0
Ni Ni71 1 0.02894500 0.60264063 0.50000565 1.0
Ni Ni72 1 0.84573064 0.51188629 0.99999385 1.0
Ni Ni73 1 0.84507292 0.15493721 -0.00000636 1.0
P P74 1 0.62886055 0.72485954 0.50000422 1.0
P P75 1 0.09605126 0.37120396 0.49999806 1.0
P P76 1 0.60716338 0.39290229 0.00000023 1.0
P P77 1 0.78580291 0.39290930 0.00000264 1.0
P P78 1 0.45217041 0.90432490 0.49999980 1.0
P P79 1 0.96180924 0.74606367 0.99999917 1.0
P P80 1 0.25395392 0.03816398 0.00000197 1.0
P P81 1 0.27395309 0.54798675 0.49999812 1.0
P P82 1 0.42944881 0.39312224 -0.00000034 1.0
P P83 1 0.25394848 0.21579241 0.00000033 1.0
P P84 1 0.60715672 0.21427330 0.00000116 1.0
P P85 1 0.60689798 0.57057243 0.99999932 1.0
P P86 1 0.45217294 0.54782563 0.50000230 1.0
P P87 1 0.62884969 0.90393102 0.49999982 1.0
P P88 1 0.80380058 0.90190799 0.50000204 1.0
P P89 1 0.78423652 0.74607596 0.00000131 1.0
P P90 1 0.78419968 0.03813619 0.00000163 1.0
P P91 1 0.09811846 0.19621055 0.49999981 1.0
P P92 1 0.42941996 0.03628460 0.00000048 1.0
P P93 1 0.78534630 0.21471485 0.99999949 1.0
P P94 1 0.27512526 0.37121099 0.50000161 1.0
P P95 1 0.45202242 0.72598117 0.49999824 1.0
P P96 1 0.78534951 0.57068108 0.00000059 1.0
P P97 1 0.60687067 0.03629557 0.99999962 1.0
P P98 1 0.96369794 0.39313765 0.00000168 1.0
P P99 1 0.42938909 0.21468489 -0.00000110 1.0
P P100 1 0.96182391 0.21575718 0.00000076 1.0
P P101 1 0.27392035 0.72596401 0.50000106 1.0
P P102 1 0.09561235 0.54781629 0.50000019 1.0
P P103 1 0.96371891 0.57059935 0.00000069 1.0
P P104 1 0.09809381 0.90189712 0.50000006 1.0
P P105 1 0.27510328 0.90393575 0.50000305 1.0
P P106 1 0.09596902 0.72483473 0.50000167 1.0