基础信息
化学式
Tb15(Ni4P3)7
MP-ID
mp-649833
元素数
3
位点数
128
密度
8.1014
g/cm³
体积
1,917.60
ų
晶胞参数 a
24.0447
Å
晶胞参数 b
24.0447
Å
晶胞参数 c
3.8299
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
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
-1.05653
eV/atom
能量/原子
-6.44929
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-6.4493
eV/atom
体积/原子
14.98
ų
c/a 比
0.1593
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
0.0569
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000030
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
0.6398
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
18.952%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.4122
越小混合越稳定
VEC
8.125
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-649833
参考引用
The crystal structure and related material properties of Tb15(Ni4P3)7 were obtained from the Materials Project database (MP-ID: mp-649833, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Tb15(Ni4P3)7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 24.04470667
_cell_length_b 24.04470667
_cell_length_c 3.82990900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000185
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb15(Ni4P3)7
_chemical_formula_sum 'Tb30 Ni56 P42'
_cell_volume 1917.60010791
_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
Tb Tb0 1 0.38716600 0.24233500 0.25000000 1.0
Tb Tb1 1 0.11771700 0.53293300 0.75000000 1.0
Tb Tb2 1 0.29326400 0.56076400 0.75000000 1.0
Tb Tb3 1 0.75799500 0.92995400 0.75000000 1.0
Tb Tb4 1 0.07004600 0.82804100 0.75000000 1.0
Tb Tb5 1 0.92995400 0.17195900 0.25000000 1.0
Tb Tb6 1 0.58674800 0.90665800 0.75000000 1.0
Tb Tb7 1 0.09334200 0.68009000 0.75000000 1.0
Tb Tb8 1 0.17195900 0.24200500 0.75000000 1.0
Tb Tb9 1 0.14483100 0.38716600 0.75000000 1.0
Tb Tb10 1 0.68009000 0.58674800 0.25000000 1.0
Tb Tb11 1 0.41325200 0.09334200 0.25000000 1.0
Tb Tb12 1 0.24233500 0.85516900 0.75000000 1.0
Tb Tb13 1 0.56076400 0.26750000 0.25000000 1.0
Tb Tb14 1 0.70673600 0.43923600 0.25000000 1.0
Tb Tb15 1 0.26750000 0.70673600 0.75000000 1.0
Tb Tb16 1 0.85516900 0.61283400 0.25000000 1.0
Tb Tb17 1 0.43923600 0.73250000 0.75000000 1.0
Tb Tb18 1 0.58478500 0.11771700 0.25000000 1.0
Tb Tb19 1 0.88228300 0.46706700 0.25000000 1.0
Tb Tb20 1 0.73250000 0.29326400 0.25000000 1.0
Tb Tb21 1 0.31991000 0.41325200 0.75000000 1.0
Tb Tb22 1 0.41521500 0.88228300 0.75000000 1.0
Tb Tb23 1 0.53293300 0.41521500 0.25000000 1.0
Tb Tb24 1 0.61283400 0.75766500 0.75000000 1.0
Tb Tb25 1 0.82804100 0.75799500 0.25000000 1.0
Tb Tb26 1 0.90665800 0.31991000 0.25000000 1.0
Tb Tb27 1 0.24200500 0.07004600 0.25000000 1.0
Tb Tb28 1 0.46706700 0.58478500 0.75000000 1.0
Tb Tb29 1 0.75766500 0.14483100 0.25000000 1.0
Ni Ni30 1 0.65265900 0.86430200 0.25000000 1.0
Ni Ni31 1 0.80068300 0.04298100 0.25000000 1.0
Ni Ni32 1 0.37012800 0.98062800 0.75000000 1.0
Ni Ni33 1 0.30794900 0.81448300 0.25000000 1.0
Ni Ni34 1 0.35986400 0.51948300 0.25000000 1.0
Ni Ni35 1 0.54361600 0.00694600 0.75000000 1.0
Ni Ni36 1 0.19931700 0.95701900 0.75000000 1.0
Ni Ni37 1 0.00694600 0.46332900 0.25000000 1.0
Ni Ni38 1 0.11420400 0.93963900 0.25000000 1.0
Ni Ni39 1 0.95701900 0.75770200 0.25000000 1.0
Ni Ni40 1 0.93422100 0.89881700 0.25000000 1.0
Ni Ni41 1 0.13569800 0.78835800 0.25000000 1.0
Ni Ni42 1 0.33333300 0.66666700 0.25000000 1.0
Ni Ni43 1 0.04298100 0.24229800 0.75000000 1.0
Ni Ni44 1 0.45638400 0.99305400 0.25000000 1.0
Ni Ni45 1 0.03540400 0.93422100 0.75000000 1.0
Ni Ni46 1 0.53667100 0.54361600 0.25000000 1.0
Ni Ni47 1 0.10118300 0.03540400 0.25000000 1.0
Ni Ni48 1 0.96459600 0.06577900 0.25000000 1.0
Ni Ni49 1 0.64013600 0.48051700 0.75000000 1.0
Ni Ni50 1 0.81448300 0.50653400 0.75000000 1.0
Ni Ni51 1 0.31627600 0.28523000 0.75000000 1.0
Ni Ni52 1 0.24229800 0.19931700 0.25000000 1.0
Ni Ni53 1 0.34734100 0.13569800 0.75000000 1.0
Ni Ni54 1 0.03104600 0.31627600 0.25000000 1.0
Ni Ni55 1 0.49346600 0.30794900 0.75000000 1.0
Ni Ni56 1 0.51948300 0.15961900 0.75000000 1.0
Ni Ni57 1 0.99305400 0.53667100 0.75000000 1.0
Ni Ni58 1 0.38950000 0.37012800 0.25000000 1.0
Ni Ni59 1 0.46332900 0.45638400 0.75000000 1.0
Ni Ni60 1 0.71477000 0.03104600 0.75000000 1.0
Ni Ni61 1 0.98062800 0.61050000 0.25000000 1.0
Ni Ni62 1 0.06036100 0.17456500 0.25000000 1.0
Ni Ni63 1 0.15961900 0.64013600 0.25000000 1.0
Ni Ni64 1 0.01937200 0.38950000 0.75000000 1.0
Ni Ni65 1 0.86430200 0.21164200 0.75000000 1.0
Ni Ni66 1 0.69205100 0.18551700 0.75000000 1.0
Ni Ni67 1 0.82543500 0.88579600 0.25000000 1.0
Ni Ni68 1 0.66666700 0.33333300 0.75000000 1.0
Ni Ni69 1 0.96895400 0.68372400 0.75000000 1.0
Ni Ni70 1 0.78835800 0.65265900 0.75000000 1.0
Ni Ni71 1 0.93963900 0.82543500 0.75000000 1.0
Ni Ni72 1 0.21164200 0.34734100 0.25000000 1.0
Ni Ni73 1 0.18551700 0.49346600 0.25000000 1.0
Ni Ni74 1 0.88579600 0.06036100 0.75000000 1.0
Ni Ni75 1 0.61050000 0.62987200 0.75000000 1.0
Ni Ni76 1 0.17456500 0.11420400 0.75000000 1.0
Ni Ni77 1 0.06577900 0.10118300 0.75000000 1.0
Ni Ni78 1 0.75770200 0.80068300 0.75000000 1.0
Ni Ni79 1 0.28523000 0.96895400 0.25000000 1.0
Ni Ni80 1 0.89881700 0.96459600 0.75000000 1.0
Ni Ni81 1 0.68372400 0.71477000 0.25000000 1.0
Ni Ni82 1 0.62987200 0.01937200 0.25000000 1.0
Ni Ni83 1 0.84038100 0.35986400 0.75000000 1.0
Ni Ni84 1 0.50653400 0.69205100 0.25000000 1.0
Ni Ni85 1 0.48051700 0.84038100 0.25000000 1.0
P P86 1 0.57275100 0.65252000 0.25000000 1.0
P P87 1 0.92023100 0.57275100 0.75000000 1.0
P P88 1 0.05338400 0.57436300 0.25000000 1.0
P P89 1 0.82291000 0.10606700 0.75000000 1.0
P P90 1 0.86190200 0.99327300 0.25000000 1.0
P P91 1 0.47902100 0.05338400 0.75000000 1.0
P P92 1 0.13137100 0.13809800 0.25000000 1.0
P P93 1 0.62531800 0.22573200 0.75000000 1.0
P P94 1 0.89393300 0.71684200 0.75000000 1.0
P P95 1 0.71684200 0.82291000 0.25000000 1.0
P P96 1 0.52097900 0.94661600 0.25000000 1.0
P P97 1 0.79791000 0.25262700 0.75000000 1.0
P P98 1 0.86862900 0.86190200 0.75000000 1.0
P P99 1 0.39958600 0.62531800 0.25000000 1.0
P P100 1 0.72170300 0.69147900 0.75000000 1.0
P P101 1 0.37468200 0.77426800 0.25000000 1.0
P P102 1 0.25262700 0.45471700 0.25000000 1.0
P P103 1 0.74737300 0.54528300 0.75000000 1.0
P P104 1 0.22573200 0.60041400 0.25000000 1.0
P P105 1 0.94661600 0.42563700 0.75000000 1.0
P P106 1 0.57436300 0.52097900 0.75000000 1.0
P P107 1 0.45471700 0.20209000 0.75000000 1.0
P P108 1 0.00672700 0.86862900 0.25000000 1.0
P P109 1 0.27829700 0.30852100 0.25000000 1.0
P P110 1 0.42724900 0.34748000 0.75000000 1.0
P P111 1 0.17709000 0.89393300 0.25000000 1.0
P P112 1 0.28315800 0.17709000 0.75000000 1.0
P P113 1 0.42563700 0.47902100 0.25000000 1.0
P P114 1 0.60041400 0.37468200 0.75000000 1.0
P P115 1 0.34748000 0.92023100 0.25000000 1.0
P P116 1 0.10606700 0.28315800 0.25000000 1.0
P P117 1 0.03022400 0.72170300 0.25000000 1.0
P P118 1 0.07976900 0.42724900 0.25000000 1.0
P P119 1 0.77426800 0.39958600 0.75000000 1.0
P P120 1 0.30852100 0.03022400 0.75000000 1.0
P P121 1 0.20209000 0.74737300 0.25000000 1.0
P P122 1 0.54528300 0.79791000 0.25000000 1.0
P P123 1 0.99327300 0.13137100 0.75000000 1.0
P P124 1 0.96977600 0.27829700 0.75000000 1.0
P P125 1 0.69147900 0.96977600 0.25000000 1.0
P P126 1 0.65252000 0.07976900 0.75000000 1.0
P P127 1 0.13809800 0.00672700 0.75000000 1.0