基础信息
化学式
Nb13Co40Si31
MP-ID
mp-1196553
元素数
3
位点数
168
密度
7.3425
g/cm³
体积
2,006.33
ų
晶胞参数 a
17.1533
Å
晶胞参数 b
17.1533
Å
晶胞参数 c
7.8736
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
No
堆积分数
0.7405
能量属性
形成能/原子
-0.54868
eV/atom
能量/原子
-7.51104
eV/atom
凸包距离
0.0346
eV/atom
未修正能量
-7.5373
eV/atom
体积/原子
11.94
ų
c/a 比
0.4590
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
Yes
总磁矩
0.2415
μB
磁有序
FM
磁性位点数
12
磁化强度/体积
0.000120
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
Co · 0.476
元素家族
3d-TM
溶质分数
0.524
间隙分数
0.369
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
0.3657
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
7.646%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.1048
越小混合越稳定
VEC
6.536
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-43.396
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-1196553
参考引用
The crystal structure and related material properties of Nb13Co40Si31 were obtained from the Materials Project database (MP-ID: mp-1196553, 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_Nb13Co40Si31
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.15330398
_cell_length_b 17.15330398
_cell_length_c 7.87363400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999992
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb13Co40Si31
_chemical_formula_sum 'Nb26 Co80 Si62'
_cell_volume 2006.32563894
_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
Nb Nb0 1 0.72732600 0.72732600 0.70209700 1.0
Nb Nb1 1 0.27267400 0.00000000 0.70209700 1.0
Nb Nb2 1 0.00000000 0.27267400 0.70209700 1.0
Nb Nb3 1 0.27267400 0.27267400 0.70209700 1.0
Nb Nb4 1 0.72732600 0.00000000 0.70209700 1.0
Nb Nb5 1 0.00000000 0.72732600 0.70209700 1.0
Nb Nb6 1 0.27267400 0.27267400 0.29790300 1.0
Nb Nb7 1 0.72732600 0.00000000 0.29790300 1.0
Nb Nb8 1 0.00000000 0.72732600 0.29790300 1.0
Nb Nb9 1 0.72732600 0.72732600 0.29790300 1.0
Nb Nb10 1 0.27267400 0.00000000 0.29790300 1.0
Nb Nb11 1 0.00000000 0.27267400 0.29790300 1.0
Nb Nb12 1 0.42301900 0.57698100 0.50000000 1.0
Nb Nb13 1 0.42301900 0.84603800 0.50000000 1.0
Nb Nb14 1 0.15396200 0.57698100 0.50000000 1.0
Nb Nb15 1 0.57698100 0.42301900 0.50000000 1.0
Nb Nb16 1 0.84603800 0.42301900 0.50000000 1.0
Nb Nb17 1 0.57698100 0.15396200 0.50000000 1.0
Nb Nb18 1 0.75608800 0.24391200 0.00000000 1.0
Nb Nb19 1 0.75608800 0.51217600 0.00000000 1.0
Nb Nb20 1 0.48782400 0.24391200 0.00000000 1.0
Nb Nb21 1 0.24391200 0.75608800 0.00000000 1.0
Nb Nb22 1 0.51217600 0.75608800 0.00000000 1.0
Nb Nb23 1 0.24391200 0.48782400 0.00000000 1.0
Nb Nb24 1 0.00000000 0.00000000 0.80040300 1.0
Nb Nb25 1 0.00000000 0.00000000 0.19959700 1.0
Co Co26 1 0.89712100 0.34225100 0.77120600 1.0
Co Co27 1 0.65774900 0.55487000 0.77120600 1.0
Co Co28 1 0.44513000 0.10287900 0.77120600 1.0
Co Co29 1 0.34225100 0.89712100 0.77120600 1.0
Co Co30 1 0.55487000 0.65774900 0.77120600 1.0
Co Co31 1 0.10287900 0.44513000 0.77120600 1.0
Co Co32 1 0.10287900 0.65774900 0.77120600 1.0
Co Co33 1 0.34225100 0.44513000 0.77120600 1.0
Co Co34 1 0.55487000 0.89712100 0.77120600 1.0
Co Co35 1 0.65774900 0.10287900 0.77120600 1.0
Co Co36 1 0.44513000 0.34225100 0.77120600 1.0
Co Co37 1 0.89712100 0.55487000 0.77120600 1.0
Co Co38 1 0.10287900 0.65774900 0.22879400 1.0
Co Co39 1 0.34225100 0.44513000 0.22879400 1.0
Co Co40 1 0.55487000 0.89712100 0.22879400 1.0
Co Co41 1 0.65774900 0.10287900 0.22879400 1.0
Co Co42 1 0.44513000 0.34225100 0.22879400 1.0
Co Co43 1 0.89712100 0.55487000 0.22879400 1.0
Co Co44 1 0.89712100 0.34225100 0.22879400 1.0
Co Co45 1 0.65774900 0.55487000 0.22879400 1.0
Co Co46 1 0.44513000 0.10287900 0.22879400 1.0
Co Co47 1 0.34225100 0.89712100 0.22879400 1.0
Co Co48 1 0.55487000 0.65774900 0.22879400 1.0
Co Co49 1 0.10287900 0.44513000 0.22879400 1.0
Co Co50 1 0.91452800 0.23555100 0.00000000 1.0
Co Co51 1 0.76444900 0.67897700 0.00000000 1.0
Co Co52 1 0.32102300 0.08547200 0.00000000 1.0
Co Co53 1 0.23555100 0.91452800 0.00000000 1.0
Co Co54 1 0.67897700 0.76444900 0.00000000 1.0
Co Co55 1 0.08547200 0.32102300 0.00000000 1.0
Co Co56 1 0.08547200 0.76444900 0.00000000 1.0
Co Co57 1 0.23555100 0.32102300 0.00000000 1.0
Co Co58 1 0.67897700 0.91452800 0.00000000 1.0
Co Co59 1 0.76444900 0.08547200 0.00000000 1.0
Co Co60 1 0.32102300 0.23555100 0.00000000 1.0
Co Co61 1 0.91452800 0.67897700 0.00000000 1.0
Co Co62 1 0.91123200 0.08876800 0.75665500 1.0
Co Co63 1 0.91123200 0.82246400 0.75665500 1.0
Co Co64 1 0.17753600 0.08876800 0.75665500 1.0
Co Co65 1 0.08876800 0.91123200 0.75665500 1.0
Co Co66 1 0.82246400 0.91123200 0.75665500 1.0
Co Co67 1 0.08876800 0.17753600 0.75665500 1.0
Co Co68 1 0.08876800 0.91123200 0.24334500 1.0
Co Co69 1 0.08876800 0.17753600 0.24334500 1.0
Co Co70 1 0.82246400 0.91123200 0.24334500 1.0
Co Co71 1 0.91123200 0.08876800 0.24334500 1.0
Co Co72 1 0.17753600 0.08876800 0.24334500 1.0
Co Co73 1 0.91123200 0.82246400 0.24334500 1.0
Co Co74 1 0.73835200 0.26164800 0.65736200 1.0
Co Co75 1 0.73835200 0.47670400 0.65736200 1.0
Co Co76 1 0.52329600 0.26164800 0.65736200 1.0
Co Co77 1 0.26164800 0.73835200 0.65736200 1.0
Co Co78 1 0.47670400 0.73835200 0.65736200 1.0
Co Co79 1 0.26164800 0.52329600 0.65736200 1.0
Co Co80 1 0.26164800 0.73835200 0.34263800 1.0
Co Co81 1 0.26164800 0.52329600 0.34263800 1.0
Co Co82 1 0.47670400 0.73835200 0.34263800 1.0
Co Co83 1 0.73835200 0.26164800 0.34263800 1.0
Co Co84 1 0.52329600 0.26164800 0.34263800 1.0
Co Co85 1 0.73835200 0.47670400 0.34263800 1.0
Co Co86 1 0.85824000 0.14176000 0.50000000 1.0
Co Co87 1 0.85824000 0.71648000 0.50000000 1.0
Co Co88 1 0.28352000 0.14176000 0.50000000 1.0
Co Co89 1 0.14176000 0.85824000 0.50000000 1.0
Co Co90 1 0.71648000 0.85824000 0.50000000 1.0
Co Co91 1 0.14176000 0.28352000 0.50000000 1.0
Co Co92 1 0.45549900 0.54450100 0.00000000 1.0
Co Co93 1 0.45549900 0.91099800 0.00000000 1.0
Co Co94 1 0.08900200 0.54450100 0.00000000 1.0
Co Co95 1 0.54450100 0.45549900 0.00000000 1.0
Co Co96 1 0.91099800 0.45549900 0.00000000 1.0
Co Co97 1 0.54450100 0.08900200 0.00000000 1.0
Co Co98 1 0.58152000 0.58152000 0.50000000 1.0
Co Co99 1 0.41848000 0.00000000 0.50000000 1.0
Co Co100 1 0.00000000 0.41848000 0.50000000 1.0
Co Co101 1 0.41848000 0.41848000 0.50000000 1.0
Co Co102 1 0.58152000 0.00000000 0.50000000 1.0
Co Co103 1 0.00000000 0.58152000 0.50000000 1.0
Co Co104 1 0.66666700 0.33333300 0.00000000 1.0
Co Co105 1 0.33333300 0.66666700 0.00000000 1.0
Si Si106 1 0.87153100 0.28223300 0.50000000 1.0
Si Si107 1 0.71776700 0.58929800 0.50000000 1.0
Si Si108 1 0.41070200 0.12846900 0.50000000 1.0
Si Si109 1 0.28223300 0.87153100 0.50000000 1.0
Si Si110 1 0.58929800 0.71776700 0.50000000 1.0
Si Si111 1 0.12846900 0.41070200 0.50000000 1.0
Si Si112 1 0.12846900 0.71776700 0.50000000 1.0
Si Si113 1 0.28223300 0.41070200 0.50000000 1.0
Si Si114 1 0.58929800 0.87153100 0.50000000 1.0
Si Si115 1 0.71776700 0.12846900 0.50000000 1.0
Si Si116 1 0.41070200 0.28223300 0.50000000 1.0
Si Si117 1 0.87153100 0.58929800 0.50000000 1.0
Si Si118 1 0.82122600 0.17877400 0.76469300 1.0
Si Si119 1 0.82122600 0.64245300 0.76469300 1.0
Si Si120 1 0.35754700 0.17877400 0.76469300 1.0
Si Si121 1 0.17877400 0.82122600 0.76469300 1.0
Si Si122 1 0.64245300 0.82122600 0.76469300 1.0
Si Si123 1 0.17877400 0.35754700 0.76469300 1.0
Si Si124 1 0.17877400 0.82122600 0.23530700 1.0
Si Si125 1 0.17877400 0.35754700 0.23530700 1.0
Si Si126 1 0.64245300 0.82122600 0.23530700 1.0
Si Si127 1 0.82122600 0.17877400 0.23530700 1.0
Si Si128 1 0.35754700 0.17877400 0.23530700 1.0
Si Si129 1 0.82122600 0.64245300 0.23530700 1.0
Si Si130 1 0.39507000 0.60493000 0.81849300 1.0
Si Si131 1 0.39507000 0.79014000 0.81849300 1.0
Si Si132 1 0.20986000 0.60493000 0.81849300 1.0
Si Si133 1 0.60493000 0.39507000 0.81849300 1.0
Si Si134 1 0.79014000 0.39507000 0.81849300 1.0
Si Si135 1 0.60493000 0.20986000 0.81849300 1.0
Si Si136 1 0.60493000 0.39507000 0.18150700 1.0
Si Si137 1 0.60493000 0.20986000 0.18150700 1.0
Si Si138 1 0.79014000 0.39507000 0.18150700 1.0
Si Si139 1 0.39507000 0.60493000 0.18150700 1.0
Si Si140 1 0.20986000 0.60493000 0.18150700 1.0
Si Si141 1 0.39507000 0.79014000 0.18150700 1.0
Si Si142 1 0.85468500 0.85468500 0.50000000 1.0
Si Si143 1 0.14531500 0.00000000 0.50000000 1.0
Si Si144 1 0.00000000 0.14531500 0.50000000 1.0
Si Si145 1 0.14531500 0.14531500 0.50000000 1.0
Si Si146 1 0.85468500 0.00000000 0.50000000 1.0
Si Si147 1 0.00000000 0.85468500 0.50000000 1.0
Si Si148 1 0.83875300 0.83875300 0.00000000 1.0
Si Si149 1 0.16124700 0.00000000 0.00000000 1.0
Si Si150 1 0.00000000 0.16124700 0.00000000 1.0
Si Si151 1 0.16124700 0.16124700 0.00000000 1.0
Si Si152 1 0.83875300 0.00000000 0.00000000 1.0
Si Si153 1 0.00000000 0.83875300 0.00000000 1.0
Si Si154 1 0.61232800 0.61232800 0.00000000 1.0
Si Si155 1 0.38767200 0.00000000 0.00000000 1.0
Si Si156 1 0.00000000 0.38767200 0.00000000 1.0
Si Si157 1 0.38767200 0.38767200 0.00000000 1.0
Si Si158 1 0.61232800 0.00000000 0.00000000 1.0
Si Si159 1 0.00000000 0.61232800 0.00000000 1.0
Si Si160 1 0.50000000 0.50000000 0.73907200 1.0
Si Si161 1 0.50000000 0.00000000 0.73907200 1.0
Si Si162 1 0.00000000 0.50000000 0.73907200 1.0
Si Si163 1 0.50000000 0.50000000 0.26092800 1.0
Si Si164 1 0.50000000 0.00000000 0.26092800 1.0
Si Si165 1 0.00000000 0.50000000 0.26092800 1.0
Si Si166 1 0.66666700 0.33333300 0.50000000 1.0
Si Si167 1 0.33333300 0.66666700 0.50000000 1.0