基础信息
化学式
Y15(Ni4P3)7
MP-ID
mp-1208729
元素数
3
位点数
128
密度
6.2999
g/cm³
体积
1,912.27
ų
晶胞参数 a
3.8382
Å
晶胞参数 b
23.9854
Å
晶胞参数 c
23.9854
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
-1.04833
eV/atom
能量/原子
-6.87966
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-6.8797
eV/atom
体积/原子
14.94
ų
c/a 比
6.2492
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
0.0024
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 · 0.438
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
0.2100
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
20.338%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.3639
越小混合越稳定
VEC
6.719
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-54.161
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-1208729
参考引用
The crystal structure and related material properties of Y15(Ni4P3)7 were obtained from the Materials Project database (MP-ID: mp-1208729, 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_Y15(Ni4P3)7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83817125
_cell_length_b 23.98541941
_cell_length_c 23.98541941
_cell_angle_alpha 120.00000003
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y15(Ni4P3)7
_chemical_formula_sum 'Y30 Ni56 P42'
_cell_volume 1912.27176898
_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 0.75000000 0.61295527 0.75752598 1.0
Y Y1 1 0.25000000 0.38704473 0.24247402 1.0
Y Y2 1 0.75000000 0.14457070 0.38704473 1.0
Y Y3 1 0.25000000 0.85542930 0.61295527 1.0
Y Y4 1 0.75000000 0.24247402 0.85542930 1.0
Y Y5 1 0.25000000 0.75752598 0.14457070 1.0
Y Y6 1 0.75000000 0.46713114 0.58482864 1.0
Y Y7 1 0.25000000 0.53286886 0.41517136 1.0
Y Y8 1 0.75000000 0.11769750 0.53286886 1.0
Y Y9 1 0.25000000 0.88230250 0.46713114 1.0
Y Y10 1 0.75000000 0.41517136 0.88230250 1.0
Y Y11 1 0.25000000 0.58482864 0.11769750 1.0
Y Y12 1 0.75000000 0.58688129 0.90708829 1.0
Y Y13 1 0.25000000 0.41311871 0.09291171 1.0
Y Y14 1 0.75000000 0.32020700 0.41311871 1.0
Y Y15 1 0.25000000 0.67979300 0.58688129 1.0
Y Y16 1 0.75000000 0.09291171 0.67979300 1.0
Y Y17 1 0.25000000 0.90708829 0.32020700 1.0
Y Y18 1 0.75000000 0.43919831 0.73246941 1.0
Y Y19 1 0.25000000 0.56080169 0.26753059 1.0
Y Y20 1 0.75000000 0.29327110 0.56080169 1.0
Y Y21 1 0.25000000 0.70672890 0.43919831 1.0
Y Y22 1 0.75000000 0.26753059 0.70672890 1.0
Y Y23 1 0.25000000 0.73246941 0.29327110 1.0
Y Y24 1 0.75000000 0.75752303 0.92955260 1.0
Y Y25 1 0.25000000 0.24247697 0.07044740 1.0
Y Y26 1 0.75000000 0.17202957 0.24247697 1.0
Y Y27 1 0.25000000 0.82797043 0.75752303 1.0
Y Y28 1 0.75000000 0.07044740 0.82797043 1.0
Y Y29 1 0.25000000 0.92955260 0.17202957 1.0
Ni Ni30 1 0.75000000 0.61087624 0.62971231 1.0
Ni Ni31 1 0.25000000 0.38912376 0.37028769 1.0
Ni Ni32 1 0.75000000 0.01883607 0.38912376 1.0
Ni Ni33 1 0.25000000 0.98116393 0.61087624 1.0
Ni Ni34 1 0.75000000 0.37028769 0.98116393 1.0
Ni Ni35 1 0.25000000 0.62971231 0.01883607 1.0
Ni Ni36 1 0.75000000 0.69186565 0.18556261 1.0
Ni Ni37 1 0.25000000 0.30813435 0.81443739 1.0
Ni Ni38 1 0.75000000 0.49369696 0.30813435 1.0
Ni Ni39 1 0.25000000 0.50630304 0.69186565 1.0
Ni Ni40 1 0.75000000 0.81443739 0.50630304 1.0
Ni Ni41 1 0.25000000 0.18556261 0.49369696 1.0
Ni Ni42 1 0.75000000 0.99259519 0.53635230 1.0
Ni Ni43 1 0.25000000 0.00740481 0.46364770 1.0
Ni Ni44 1 0.75000000 0.54375711 0.00740481 1.0
Ni Ni45 1 0.25000000 0.45624289 0.99259519 1.0
Ni Ni46 1 0.75000000 0.46364770 0.45624289 1.0
Ni Ni47 1 0.25000000 0.53635230 0.54375711 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 0.89825764 0.96416353 1.0
Ni Ni51 1 0.25000000 0.10174236 0.03583647 1.0
Ni Ni52 1 0.75000000 0.06590589 0.10174236 1.0
Ni Ni53 1 0.25000000 0.93409411 0.89825764 1.0
Ni Ni54 1 0.75000000 0.03583647 0.93409411 1.0
Ni Ni55 1 0.25000000 0.96416353 0.06590589 1.0
Ni Ni56 1 0.75000000 0.71484848 0.03131576 1.0
Ni Ni57 1 0.25000000 0.28515152 0.96868424 1.0
Ni Ni58 1 0.75000000 0.31646728 0.28515152 1.0
Ni Ni59 1 0.25000000 0.68353272 0.71484848 1.0
Ni Ni60 1 0.75000000 0.96868424 0.68353272 1.0
Ni Ni61 1 0.25000000 0.03131576 0.31646728 1.0
Ni Ni62 1 0.75000000 0.88605364 0.06101612 1.0
Ni Ni63 1 0.25000000 0.11394636 0.93898388 1.0
Ni Ni64 1 0.75000000 0.17496248 0.11394636 1.0
Ni Ni65 1 0.25000000 0.82503752 0.88605364 1.0
Ni Ni66 1 0.75000000 0.93898388 0.82503752 1.0
Ni Ni67 1 0.25000000 0.06101612 0.17496248 1.0
Ni Ni68 1 0.75000000 0.84042677 0.35968595 1.0
Ni Ni69 1 0.25000000 0.15957323 0.64031405 1.0
Ni Ni70 1 0.75000000 0.51925918 0.15957323 1.0
Ni Ni71 1 0.25000000 0.48074082 0.84042677 1.0
Ni Ni72 1 0.75000000 0.64031405 0.48074082 1.0
Ni Ni73 1 0.25000000 0.35968595 0.51925918 1.0
Ni Ni74 1 0.75000000 0.75789900 0.80054846 1.0
Ni Ni75 1 0.25000000 0.24210100 0.19945154 1.0
Ni Ni76 1 0.75000000 0.04264946 0.24210100 1.0
Ni Ni77 1 0.25000000 0.95735054 0.75789900 1.0
Ni Ni78 1 0.75000000 0.19945154 0.95735054 1.0
Ni Ni79 1 0.25000000 0.80054846 0.04264946 1.0
Ni Ni80 1 0.75000000 0.86405023 0.21173966 1.0
Ni Ni81 1 0.25000000 0.13594977 0.78826034 1.0
Ni Ni82 1 0.75000000 0.34768943 0.13594977 1.0
Ni Ni83 1 0.25000000 0.65231057 0.86405023 1.0
Ni Ni84 1 0.75000000 0.78826034 0.65231057 1.0
Ni Ni85 1 0.25000000 0.21173966 0.34768943 1.0
P P86 1 0.75000000 0.99333009 0.13136504 1.0
P P87 1 0.25000000 0.00666991 0.86863496 1.0
P P88 1 0.75000000 0.13803495 0.00666991 1.0
P P89 1 0.25000000 0.86196505 0.99333009 1.0
P P90 1 0.75000000 0.86863496 0.86196505 1.0
P P91 1 0.25000000 0.13136504 0.13803495 1.0
P P92 1 0.75000000 0.82307239 0.10610195 1.0
P P93 1 0.25000000 0.17692761 0.89389805 1.0
P P94 1 0.75000000 0.28302955 0.17692761 1.0
P P95 1 0.25000000 0.71697045 0.82307239 1.0
P P96 1 0.75000000 0.89389805 0.71697045 1.0
P P97 1 0.25000000 0.10610195 0.28302955 1.0
P P98 1 0.75000000 0.79824982 0.25251469 1.0
P P99 1 0.25000000 0.20175018 0.74748531 1.0
P P100 1 0.75000000 0.45426486 0.20175018 1.0
P P101 1 0.25000000 0.54573514 0.79824982 1.0
P P102 1 0.75000000 0.74748531 0.54573514 1.0
P P103 1 0.25000000 0.25251469 0.45426486 1.0
P P104 1 0.75000000 0.94632964 0.42545806 1.0
P P105 1 0.25000000 0.05367036 0.57454194 1.0
P P106 1 0.75000000 0.47912842 0.05367036 1.0
P P107 1 0.25000000 0.52087158 0.94632964 1.0
P P108 1 0.75000000 0.57454194 0.52087158 1.0
P P109 1 0.25000000 0.42545806 0.47912842 1.0
P P110 1 0.75000000 0.65265785 0.08037063 1.0
P P111 1 0.25000000 0.34734215 0.91962937 1.0
P P112 1 0.75000000 0.42771278 0.34734215 1.0
P P113 1 0.25000000 0.57228722 0.65265785 1.0
P P114 1 0.75000000 0.91962937 0.57228722 1.0
P P115 1 0.25000000 0.08037063 0.42771278 1.0
P P116 1 0.75000000 0.77370488 0.39993716 1.0
P P117 1 0.25000000 0.22629512 0.60006284 1.0
P P118 1 0.75000000 0.62623228 0.22629512 1.0
P P119 1 0.25000000 0.37376772 0.77370488 1.0
P P120 1 0.75000000 0.60006284 0.37376772 1.0
P P121 1 0.25000000 0.39993716 0.62623228 1.0
P P122 1 0.75000000 0.96947656 0.27833835 1.0
P P123 1 0.25000000 0.03052344 0.72166165 1.0
P P124 1 0.75000000 0.30886178 0.03052344 1.0
P P125 1 0.25000000 0.69113822 0.96947656 1.0
P P126 1 0.75000000 0.72166165 0.69113822 1.0
P P127 1 0.25000000 0.27833835 0.30886178 1.0