Sm11(CoB)40
高熵材料 HEA 传统材料 TRAMP-ID: mp-649331 · 空间群: P-42_1c (#114)
基础信息
化学式
Sm11(CoB)40
MP-ID
mp-649331
元素数
3
位点数
182
密度
7.7107
g/cm³
体积
1,913.96
ų
晶胞参数 a
7.0393
Å
晶胞参数 b
7.0393
Å
晶胞参数 c
38.6257
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P-42_1c
点群
-42m
晶体系统
Tetragonal
Bravais 格子
tP
稳定性
No
堆积分数
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.82 | 4.9775 | 6.0 | (1,1,0) |
| 25.30 | 3.5196 | 31.2 | (2,0,0) |
| 28.40 | 3.1422 | 66.0 | (1,0,11) |
| 29.27 | 3.0516 | 11.6 | (1,1,10) |
| 32.91 | 2.7215 | 1.3 | (2,0,9) |
| 36.09 | 2.4888 | 22.2 | (2,2,0) |
| 36.83 | 2.4402 | 39.8 | (2,1,10) |
| 38.40 | 2.3440 | 85.5 | (2,1,11) |
| 40.53 | 2.2260 | 100.0 | (3,1,0) |
| 43.25 | 2.0921 | 19.1 | (2,2,10) |
| 46.55 | 1.9509 | 15.0 | (3,0,11) |
| 47.12 | 1.9287 | 8.5 | (3,1,10) |
| 48.90 | 1.8625 | 19.4 | (1,0,20) |
| 51.96 | 1.7598 | 1.3 | (4,0,0) |
| 52.09 | 1.7557 | 4.4 | (0,0,22) |
| 52.52 | 1.7424 | 14.6 | (3,2,10) |
| 53.72 | 1.7063 | 20.1 | (3,2,11) |
| 55.50 | 1.6557 | 10.9 | (1,1,22) |
| 58.65 | 1.5740 | 12.0 | (4,2,0) |
| 58.77 | 1.5711 | 9.2 | (2,0,22) |
| 60.28 | 1.5354 | 18.6 | (4,1,11) |
| 60.75 | 1.5245 | 1.1 | (3,3,10) |
| 62.26 | 1.4912 | 11.6 | (3,0,20) |
| 65.01 | 1.4347 | 7.2 | (2,2,22) |
能量属性
形成能/原子
-0.46361
eV/atom
能量/原子
-7.10556
eV/atom
凸包距离
0.0149
eV/atom
未修正能量
-7.1056
eV/atom
体积/原子
10.52
ų
c/a 比
5.4872
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
0.0445
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000020
μB/ų
弹性属性
弹性数据暂不开放
特征分析
组成概览
元素组成（原子分数）
组成信息
主元 / 基质元素
Co · 0.440
元素家族
3d-TM
溶质分数
0.560
间隙分数
0.440
高熵合金特征
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9780
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.1314
J/mol·K
Ω 参数
0.4611
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
25.777%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.2682
越小混合越稳定
VEC
6.000
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-34.778
kJ/mol 且负值为放热混合
熵归一化
0.8902
固溶体倾向
0
相趋势
AM
传统材料特征
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.645
家族
Co-rich Multi-Component
基质元素
Co · 0.440
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-649331
参考引用
The crystal structure and related material properties of Sm11(CoB)40 were obtained from the Materials Project database (MP-ID: mp-649331, 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_Sm11(CoB)40
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03927300
_cell_length_b 7.03927300
_cell_length_c 38.62572300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm11(CoB)40
_chemical_formula_sum 'Sm22 Co80 B80'
_cell_volume 1913.95727437
_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
Sm Sm0 1 0.00000000 0.00000000 0.68251300 1.0
Sm Sm1 1 0.50000000 0.50000000 0.27296000 1.0
Sm Sm2 1 0.00000000 0.00000000 0.77296000 1.0
Sm Sm3 1 0.00000000 0.00000000 0.40874400 1.0
Sm Sm4 1 0.50000000 0.50000000 0.72704000 1.0
Sm Sm5 1 0.50000000 0.50000000 0.45451900 1.0
Sm Sm6 1 0.50000000 0.50000000 0.18251300 1.0
Sm Sm7 1 0.00000000 0.00000000 0.13647500 1.0
Sm Sm8 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm9 1 0.50000000 0.50000000 0.81748700 1.0
Sm Sm10 1 0.00000000 0.00000000 0.22704000 1.0
Sm Sm11 1 0.50000000 0.50000000 0.09125600 1.0
Sm Sm12 1 0.50000000 0.50000000 0.90874400 1.0
Sm Sm13 1 0.50000000 0.50000000 0.36352500 1.0
Sm Sm14 1 0.00000000 0.00000000 0.95451900 1.0
Sm Sm15 1 0.00000000 0.00000000 0.31748700 1.0
Sm Sm16 1 0.00000000 0.00000000 0.86352500 1.0
Sm Sm17 1 0.50000000 0.50000000 0.63647500 1.0
Sm Sm18 1 0.50000000 0.50000000 0.54548100 1.0
Sm Sm19 1 0.00000000 0.00000000 0.04548100 1.0
Sm Sm20 1 0.00000000 0.00000000 0.59125600 1.0
Sm Sm21 1 0.50000000 0.50000000 0.00000000 1.0
Co Co22 1 0.11942700 0.63576300 0.43980500 1.0
Co Co23 1 0.38354000 0.85365000 0.41113500 1.0
Co Co24 1 0.35675800 0.88295900 0.81223900 1.0
Co Co25 1 0.85675800 0.61704100 0.68776100 1.0
Co Co26 1 0.12548300 0.62804800 0.83864900 1.0
Co Co27 1 0.14635000 0.38354000 0.58886600 1.0
Co Co28 1 0.86964600 0.62313500 0.38934800 1.0
Co Co29 1 0.36423700 0.11942700 0.56019500 1.0
Co Co30 1 0.64051800 0.11738300 0.01018800 1.0
Co Co31 1 0.61646000 0.14635000 0.41113500 1.0
Co Co32 1 0.11646000 0.35365000 0.08886500 1.0
Co Co33 1 0.13347500 0.37852500 0.78806900 1.0
Co Co34 1 0.87195200 0.37451700 0.33864900 1.0
Co Co35 1 0.88076700 0.36112700 0.73778600 1.0
Co Co36 1 0.87852500 0.63347500 0.28806900 1.0
Co Co37 1 0.36112700 0.11923300 0.26221400 1.0
Co Co38 1 0.85566200 0.38352300 0.03942400 1.0
Co Co39 1 0.38057300 0.13576300 0.06019500 1.0
Co Co40 1 0.11738300 0.35948200 0.98981200 1.0
Co Co41 1 0.61616500 0.85349900 0.86181000 1.0
Co Co42 1 0.11616500 0.64650100 0.63819000 1.0
Co Co43 1 0.64635000 0.11646000 0.91113400 1.0
Co Co44 1 0.88295900 0.64324200 0.18776100 1.0
Co Co45 1 0.13887300 0.61923300 0.23778600 1.0
Co Co46 1 0.64324200 0.11704100 0.81223900 1.0
Co Co47 1 0.87686500 0.63035400 0.88934800 1.0
Co Co48 1 0.14433800 0.61647700 0.03942400 1.0
Co Co49 1 0.35948200 0.88261700 0.01018800 1.0
Co Co50 1 0.86112700 0.38076700 0.23778600 1.0
Co Co51 1 0.14051800 0.38261700 0.48981200 1.0
Co Co52 1 0.37195200 0.12548300 0.16135100 1.0
Co Co53 1 0.38352300 0.14433800 0.96057600 1.0
Co Co54 1 0.62147500 0.13347500 0.21193100 1.0
Co Co55 1 0.61923300 0.86112700 0.76221400 1.0
Co Co56 1 0.38076700 0.13887300 0.76221400 1.0
Co Co57 1 0.85948200 0.61738300 0.48981200 1.0
Co Co58 1 0.11704100 0.35675800 0.18776100 1.0
Co Co59 1 0.14324200 0.38295900 0.68776100 1.0
Co Co60 1 0.85349900 0.38383500 0.13819000 1.0
Co Co61 1 0.88057300 0.36423700 0.43980500 1.0
Co Co62 1 0.37686500 0.86964600 0.61065200 1.0
Co Co63 1 0.88354000 0.64635000 0.08886500 1.0
Co Co64 1 0.61647700 0.85566200 0.96057600 1.0
Co Co65 1 0.85365000 0.61646000 0.58886600 1.0
Co Co66 1 0.61942700 0.86423700 0.06019500 1.0
Co Co67 1 0.35365000 0.88354000 0.91113400 1.0
Co Co68 1 0.13576300 0.61942700 0.93980500 1.0
Co Co69 1 0.38383500 0.14650100 0.86181000 1.0
Co Co70 1 0.86652500 0.62147500 0.78806900 1.0
Co Co71 1 0.38295900 0.85675800 0.31223900 1.0
Co Co72 1 0.37451700 0.12804800 0.66135100 1.0
Co Co73 1 0.63576300 0.88057300 0.56019500 1.0
Co Co74 1 0.12147500 0.36652500 0.28806900 1.0
Co Co75 1 0.62548300 0.87195200 0.66135100 1.0
Co Co76 1 0.88261700 0.64051800 0.98981200 1.0
Co Co77 1 0.14650100 0.61616500 0.13819000 1.0
Co Co78 1 0.86423700 0.38057300 0.93980500 1.0
Co Co79 1 0.63347500 0.12147500 0.71193100 1.0
Co Co80 1 0.35566200 0.11647700 0.46057600 1.0
Co Co81 1 0.13035400 0.37686500 0.38934800 1.0
Co Co82 1 0.12313500 0.36964600 0.88934800 1.0
Co Co83 1 0.63035400 0.12313500 0.11065200 1.0
Co Co84 1 0.62804800 0.87451700 0.16135100 1.0
Co Co85 1 0.64650100 0.88383500 0.36181000 1.0
Co Co86 1 0.63887300 0.88076700 0.26221400 1.0
Co Co87 1 0.12804800 0.62548300 0.33864900 1.0
Co Co88 1 0.88383500 0.35349900 0.63819000 1.0
Co Co89 1 0.35349900 0.11616500 0.36181000 1.0
Co Co90 1 0.64433800 0.88352300 0.46057600 1.0
Co Co91 1 0.61704100 0.14324200 0.31223900 1.0
Co Co92 1 0.11923300 0.63887300 0.73778600 1.0
Co Co93 1 0.87451700 0.37195200 0.83864900 1.0
Co Co94 1 0.36652500 0.87852500 0.71193100 1.0
Co Co95 1 0.37852500 0.86652500 0.21193100 1.0
Co Co96 1 0.11647700 0.64433800 0.53942400 1.0
Co Co97 1 0.61738300 0.14051800 0.51018800 1.0
Co Co98 1 0.62313500 0.13035400 0.61065200 1.0
Co Co99 1 0.88352300 0.35566200 0.53942400 1.0
Co Co100 1 0.36964600 0.87686500 0.11065200 1.0
Co Co101 1 0.38261700 0.85948200 0.51018800 1.0
B B102 1 0.66304900 0.79362500 0.41105700 1.0
B B103 1 0.29433900 0.83573400 0.36157500 1.0
B B104 1 0.69932100 0.83669100 0.01005900 1.0
B B105 1 0.67414100 0.17588500 0.16086900 1.0
B B106 1 0.70566100 0.16426600 0.36157500 1.0
B B107 1 0.16722300 0.30954100 0.73815300 1.0
B B108 1 0.66848200 0.81783400 0.61032600 1.0
B B109 1 0.33669100 0.19932100 0.51005900 1.0
B B110 1 0.33478000 0.80862900 0.06000000 1.0
B B111 1 0.16426600 0.29433900 0.63842500 1.0
B B112 1 0.80862900 0.66522000 0.94000000 1.0
B B113 1 0.17588500 0.32585900 0.83913100 1.0
B B114 1 0.79433900 0.66426600 0.13842500 1.0
B B115 1 0.83478000 0.69137100 0.44000000 1.0
B B116 1 0.80145000 0.33419400 0.68810600 1.0
B B117 1 0.30862900 0.83478000 0.56000000 1.0
B B118 1 0.16522000 0.30862900 0.44000000 1.0
B B119 1 0.32888000 0.18219900 0.21147900 1.0
B B120 1 0.31780100 0.17112000 0.71147900 1.0
B B121 1 0.32585900 0.82411500 0.16086900 1.0
B B122 1 0.31783400 0.16848200 0.11032600 1.0
B B123 1 0.70637500 0.83695100 0.91105700 1.0
B B124 1 0.29362500 0.16304900 0.91105700 1.0
B B125 1 0.68216600 0.83151800 0.11032600 1.0
B B126 1 0.70464900 0.16273500 0.46046000 1.0
B B127 1 0.19045900 0.33277700 0.23815300 1.0
B B128 1 0.83419400 0.30145000 0.18810600 1.0
B B129 1 0.83573400 0.70566100 0.63842500 1.0
B B130 1 0.69045900 0.16722300 0.26184700 1.0
B B131 1 0.79362500 0.33695100 0.58894300 1.0
B B132 1 0.83151800 0.31783400 0.88967400 1.0
B B133 1 0.80067900 0.33669100 0.48994100 1.0
B B134 1 0.66580600 0.80145000 0.31189400 1.0
B B135 1 0.18219900 0.67112000 0.78852100 1.0
B B136 1 0.17414100 0.32411500 0.33913100 1.0
B B137 1 0.66273500 0.20464900 0.96046000 1.0
B B138 1 0.33277700 0.80954100 0.76184700 1.0
B B139 1 0.19137100 0.33478000 0.94000000 1.0
B B140 1 0.68219900 0.82888000 0.71147900 1.0
B B141 1 0.16330900 0.69932100 0.98994100 1.0
B B142 1 0.83277700 0.69045900 0.73815300 1.0
B B143 1 0.81780100 0.32888000 0.78852100 1.0
B B144 1 0.30954100 0.83277700 0.26184700 1.0
B B145 1 0.83726500 0.70464900 0.53954000 1.0
B B146 1 0.32411500 0.82585900 0.66086900 1.0
B B147 1 0.33726500 0.79535100 0.96046000 1.0
B B148 1 0.29535100 0.83726500 0.46046000 1.0
B B149 1 0.82888000 0.31780100 0.28852100 1.0
B B150 1 0.18216600 0.66848200 0.38967400 1.0
B B151 1 0.17112000 0.68219900 0.28852100 1.0
B B152 1 0.69137100 0.16522000 0.56000000 1.0
B B153 1 0.33151800 0.18216600 0.61032600 1.0
B B154 1 0.83695100 0.29362500 0.08894300 1.0
B B155 1 0.69855000 0.83419400 0.81189400 1.0
B B156 1 0.16848200 0.68216600 0.88967400 1.0
B B157 1 0.33695100 0.20637500 0.41105700 1.0
B B158 1 0.66722300 0.19045900 0.76184700 1.0
B B159 1 0.66426600 0.20566100 0.86157500 1.0
B B160 1 0.16580600 0.69855000 0.18810600 1.0
B B161 1 0.30067900 0.16330900 0.01005900 1.0
B B162 1 0.33419400 0.19855000 0.31189400 1.0
B B163 1 0.80954100 0.66722300 0.23815300 1.0
B B164 1 0.33573400 0.79433900 0.86157500 1.0
B B165 1 0.16304900 0.70637500 0.08894300 1.0
B B166 1 0.83669100 0.30067900 0.98994100 1.0
B B167 1 0.79535100 0.66273500 0.03954000 1.0
B B168 1 0.30145000 0.16580600 0.81189400 1.0
B B169 1 0.19855000 0.66580600 0.68810600 1.0
B B170 1 0.82411500 0.67414100 0.83913100 1.0
B B171 1 0.20637500 0.66304900 0.58894300 1.0
B B172 1 0.20464900 0.33726500 0.03954000 1.0
B B173 1 0.16273500 0.29535100 0.53954000 1.0
B B174 1 0.20566100 0.33573400 0.13842500 1.0
B B175 1 0.66522000 0.19137100 0.06000000 1.0
B B176 1 0.19932100 0.66330900 0.48994100 1.0
B B177 1 0.66330900 0.80067900 0.51005900 1.0
B B178 1 0.67112000 0.81780100 0.21147900 1.0
B B179 1 0.82585900 0.67588500 0.33913100 1.0
B B180 1 0.67588500 0.17414100 0.66086900 1.0
B B181 1 0.81783400 0.33151800 0.38967400 1.0
