基础信息
化学式
Ta13Co40Si31
MP-ID
mp-1198832
元素数
3
位点数
168
密度
9.2449
g/cm³
体积
2,004.64
ų
晶胞参数 a
17.1512
Å
晶胞参数 b
17.1512
Å
晶胞参数 c
7.8689
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
-0.55330
eV/atom
能量/原子
-7.78891
eV/atom
凸包距离
0.0376
eV/atom
未修正能量
-7.8151
eV/atom
体积/原子
11.93
ų
c/a 比
0.4588
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
0.6325
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000320
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
0.3845
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
0.1409
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
-43.101
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-1198832
参考引用
The crystal structure and related material properties of Ta13Co40Si31 were obtained from the Materials Project database (MP-ID: mp-1198832, 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_Ta13Co40Si31
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.15123146
_cell_length_b 17.15123146
_cell_length_c 7.86891300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999793
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta13Co40Si31
_chemical_formula_sum 'Ta26 Co80 Si62'
_cell_volume 2004.63819310
_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
Ta Ta0 1 0.72741300 0.72741300 0.70268600 1.0
Ta Ta1 1 0.27258700 0.00000000 0.70268600 1.0
Ta Ta2 1 0.00000000 0.27258700 0.70268600 1.0
Ta Ta3 1 0.27258700 0.27258700 0.70268600 1.0
Ta Ta4 1 0.72741300 0.00000000 0.70268600 1.0
Ta Ta5 1 0.00000000 0.72741300 0.70268600 1.0
Ta Ta6 1 0.27258700 0.27258700 0.29731400 1.0
Ta Ta7 1 0.72741300 0.00000000 0.29731400 1.0
Ta Ta8 1 0.00000000 0.72741300 0.29731400 1.0
Ta Ta9 1 0.72741300 0.72741300 0.29731400 1.0
Ta Ta10 1 0.27258700 0.00000000 0.29731400 1.0
Ta Ta11 1 0.00000000 0.27258700 0.29731400 1.0
Ta Ta12 1 0.42330700 0.57669300 0.50000000 1.0
Ta Ta13 1 0.42330700 0.84661400 0.50000000 1.0
Ta Ta14 1 0.15338600 0.57669300 0.50000000 1.0
Ta Ta15 1 0.57669300 0.42330700 0.50000000 1.0
Ta Ta16 1 0.84661400 0.42330700 0.50000000 1.0
Ta Ta17 1 0.57669300 0.15338600 0.50000000 1.0
Ta Ta18 1 0.75617000 0.24383000 0.00000000 1.0
Ta Ta19 1 0.75617000 0.51234000 0.00000000 1.0
Ta Ta20 1 0.48766000 0.24383000 0.00000000 1.0
Ta Ta21 1 0.24383000 0.75617000 0.00000000 1.0
Ta Ta22 1 0.51234000 0.75617000 0.00000000 1.0
Ta Ta23 1 0.24383000 0.48766000 0.00000000 1.0
Ta Ta24 1 0.00000000 0.00000000 0.80016100 1.0
Ta Ta25 1 0.00000000 0.00000000 0.19983900 1.0
Co Co26 1 0.89750000 0.34243900 0.77048600 1.0
Co Co27 1 0.65756100 0.55506200 0.77048600 1.0
Co Co28 1 0.44493800 0.10250000 0.77048600 1.0
Co Co29 1 0.34243900 0.89750000 0.77048600 1.0
Co Co30 1 0.55506200 0.65756100 0.77048600 1.0
Co Co31 1 0.10250000 0.44493800 0.77048600 1.0
Co Co32 1 0.10250000 0.65756100 0.77048600 1.0
Co Co33 1 0.34243900 0.44493800 0.77048600 1.0
Co Co34 1 0.55506200 0.89750000 0.77048600 1.0
Co Co35 1 0.65756100 0.10250000 0.77048600 1.0
Co Co36 1 0.44493800 0.34243900 0.77048600 1.0
Co Co37 1 0.89750000 0.55506200 0.77048600 1.0
Co Co38 1 0.10250000 0.65756100 0.22951400 1.0
Co Co39 1 0.34243900 0.44493800 0.22951400 1.0
Co Co40 1 0.55506200 0.89750000 0.22951400 1.0
Co Co41 1 0.65756100 0.10250000 0.22951400 1.0
Co Co42 1 0.44493800 0.34243900 0.22951400 1.0
Co Co43 1 0.89750000 0.55506200 0.22951400 1.0
Co Co44 1 0.89750000 0.34243900 0.22951400 1.0
Co Co45 1 0.65756100 0.55506200 0.22951400 1.0
Co Co46 1 0.44493800 0.10250000 0.22951400 1.0
Co Co47 1 0.34243900 0.89750000 0.22951400 1.0
Co Co48 1 0.55506200 0.65756100 0.22951400 1.0
Co Co49 1 0.10250000 0.44493800 0.22951400 1.0
Co Co50 1 0.91444000 0.23573300 0.00000000 1.0
Co Co51 1 0.76426700 0.67870700 0.00000000 1.0
Co Co52 1 0.32129300 0.08556000 0.00000000 1.0
Co Co53 1 0.23573300 0.91444000 0.00000000 1.0
Co Co54 1 0.67870700 0.76426700 0.00000000 1.0
Co Co55 1 0.08556000 0.32129300 0.00000000 1.0
Co Co56 1 0.08556000 0.76426700 0.00000000 1.0
Co Co57 1 0.23573300 0.32129300 0.00000000 1.0
Co Co58 1 0.67870700 0.91444000 0.00000000 1.0
Co Co59 1 0.76426700 0.08556000 0.00000000 1.0
Co Co60 1 0.32129300 0.23573300 0.00000000 1.0
Co Co61 1 0.91444000 0.67870700 0.00000000 1.0
Co Co62 1 0.91104200 0.08895800 0.75709900 1.0
Co Co63 1 0.91104200 0.82208500 0.75709900 1.0
Co Co64 1 0.17791500 0.08895800 0.75709900 1.0
Co Co65 1 0.08895800 0.91104200 0.75709900 1.0
Co Co66 1 0.82208500 0.91104200 0.75709900 1.0
Co Co67 1 0.08895800 0.17791500 0.75709900 1.0
Co Co68 1 0.08895800 0.91104200 0.24290100 1.0
Co Co69 1 0.08895800 0.17791500 0.24290100 1.0
Co Co70 1 0.82208500 0.91104200 0.24290100 1.0
Co Co71 1 0.91104200 0.08895800 0.24290100 1.0
Co Co72 1 0.17791500 0.08895800 0.24290100 1.0
Co Co73 1 0.91104200 0.82208500 0.24290100 1.0
Co Co74 1 0.73783500 0.26216500 0.65786000 1.0
Co Co75 1 0.73783500 0.47566900 0.65786000 1.0
Co Co76 1 0.52433100 0.26216500 0.65786000 1.0
Co Co77 1 0.26216500 0.73783500 0.65786000 1.0
Co Co78 1 0.47566900 0.73783500 0.65786000 1.0
Co Co79 1 0.26216500 0.52433100 0.65786000 1.0
Co Co80 1 0.26216500 0.73783500 0.34214000 1.0
Co Co81 1 0.26216500 0.52433100 0.34214000 1.0
Co Co82 1 0.47566900 0.73783500 0.34214000 1.0
Co Co83 1 0.73783500 0.26216500 0.34214000 1.0
Co Co84 1 0.52433100 0.26216500 0.34214000 1.0
Co Co85 1 0.73783500 0.47566900 0.34214000 1.0
Co Co86 1 0.85826000 0.14174000 0.50000000 1.0
Co Co87 1 0.85826000 0.71652000 0.50000000 1.0
Co Co88 1 0.28348000 0.14174000 0.50000000 1.0
Co Co89 1 0.14174000 0.85826000 0.50000000 1.0
Co Co90 1 0.71652000 0.85826000 0.50000000 1.0
Co Co91 1 0.14174000 0.28348000 0.50000000 1.0
Co Co92 1 0.45611900 0.54388100 0.00000000 1.0
Co Co93 1 0.45611900 0.91223700 0.00000000 1.0
Co Co94 1 0.08776300 0.54388100 0.00000000 1.0
Co Co95 1 0.54388100 0.45611900 0.00000000 1.0
Co Co96 1 0.91223700 0.45611900 0.00000000 1.0
Co Co97 1 0.54388100 0.08776300 0.00000000 1.0
Co Co98 1 0.58227300 0.58227300 0.50000000 1.0
Co Co99 1 0.41772700 0.00000000 0.50000000 1.0
Co Co100 1 0.00000000 0.41772700 0.50000000 1.0
Co Co101 1 0.41772700 0.41772700 0.50000000 1.0
Co Co102 1 0.58227300 0.00000000 0.50000000 1.0
Co Co103 1 0.00000000 0.58227300 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 0.87086500 0.28189600 0.50000000 1.0
Si Si107 1 0.71810400 0.58896900 0.50000000 1.0
Si Si108 1 0.41103100 0.12913500 0.50000000 1.0
Si Si109 1 0.28189600 0.87086500 0.50000000 1.0
Si Si110 1 0.58896900 0.71810400 0.50000000 1.0
Si Si111 1 0.12913500 0.41103100 0.50000000 1.0
Si Si112 1 0.12913500 0.71810400 0.50000000 1.0
Si Si113 1 0.28189600 0.41103100 0.50000000 1.0
Si Si114 1 0.58896900 0.87086500 0.50000000 1.0
Si Si115 1 0.71810400 0.12913500 0.50000000 1.0
Si Si116 1 0.41103100 0.28189600 0.50000000 1.0
Si Si117 1 0.87086500 0.58896900 0.50000000 1.0
Si Si118 1 0.82134300 0.17865700 0.76536200 1.0
Si Si119 1 0.82134300 0.64268600 0.76536200 1.0
Si Si120 1 0.35731400 0.17865700 0.76536200 1.0
Si Si121 1 0.17865700 0.82134300 0.76536200 1.0
Si Si122 1 0.64268600 0.82134300 0.76536200 1.0
Si Si123 1 0.17865700 0.35731400 0.76536200 1.0
Si Si124 1 0.17865700 0.82134300 0.23463800 1.0
Si Si125 1 0.17865700 0.35731400 0.23463800 1.0
Si Si126 1 0.64268600 0.82134300 0.23463800 1.0
Si Si127 1 0.82134300 0.17865700 0.23463800 1.0
Si Si128 1 0.35731400 0.17865700 0.23463800 1.0
Si Si129 1 0.82134300 0.64268600 0.23463800 1.0
Si Si130 1 0.39545300 0.60454700 0.81981900 1.0
Si Si131 1 0.39545300 0.79090600 0.81981900 1.0
Si Si132 1 0.20909400 0.60454700 0.81981900 1.0
Si Si133 1 0.60454700 0.39545300 0.81981900 1.0
Si Si134 1 0.79090600 0.39545300 0.81981900 1.0
Si Si135 1 0.60454700 0.20909400 0.81981900 1.0
Si Si136 1 0.60454700 0.39545300 0.18018100 1.0
Si Si137 1 0.60454700 0.20909400 0.18018100 1.0
Si Si138 1 0.79090600 0.39545300 0.18018100 1.0
Si Si139 1 0.39545300 0.60454700 0.18018100 1.0
Si Si140 1 0.20909400 0.60454700 0.18018100 1.0
Si Si141 1 0.39545300 0.79090600 0.18018100 1.0
Si Si142 1 0.85498800 0.85498800 0.50000000 1.0
Si Si143 1 0.14501200 0.00000000 0.50000000 1.0
Si Si144 1 0.00000000 0.14501200 0.50000000 1.0
Si Si145 1 0.14501200 0.14501200 0.50000000 1.0
Si Si146 1 0.85498800 0.00000000 0.50000000 1.0
Si Si147 1 0.00000000 0.85498800 0.50000000 1.0
Si Si148 1 0.83855900 0.83855900 0.00000000 1.0
Si Si149 1 0.16144100 0.00000000 0.00000000 1.0
Si Si150 1 0.00000000 0.16144100 0.00000000 1.0
Si Si151 1 0.16144100 0.16144100 0.00000000 1.0
Si Si152 1 0.83855900 0.00000000 0.00000000 1.0
Si Si153 1 0.00000000 0.83855900 0.00000000 1.0
Si Si154 1 0.61208800 0.61208800 0.00000000 1.0
Si Si155 1 0.38791200 0.00000000 0.00000000 1.0
Si Si156 1 0.00000000 0.38791200 0.00000000 1.0
Si Si157 1 0.38791200 0.38791200 0.00000000 1.0
Si Si158 1 0.61208800 0.00000000 0.00000000 1.0
Si Si159 1 0.00000000 0.61208800 0.00000000 1.0
Si Si160 1 0.50000000 0.50000000 0.73742300 1.0
Si Si161 1 0.50000000 0.00000000 0.73742300 1.0
Si Si162 1 0.00000000 0.50000000 0.73742300 1.0
Si Si163 1 0.50000000 0.50000000 0.26257700 1.0
Si Si164 1 0.50000000 0.00000000 0.26257700 1.0
Si Si165 1 0.00000000 0.50000000 0.26257700 1.0
Si Si166 1 0.66666700 0.33333300 0.50000000 1.0
Si Si167 1 0.33333300 0.66666700 0.50000000 1.0