Sr6Ca2Co5Cu3O20
高熵材料 HEAMP-ID: mp-1076678 · 空间群: P1 (#1)
基础信息
化学式
Sr6Ca2Co5Cu3O20
MP-ID
mp-1076678
元素数
5
位点数
144
密度
4.9705
g/cm³
体积
1,885.77
ų
晶胞参数 a
10.9139
Å
晶胞参数 b
11.0002
Å
晶胞参数 c
17.4996
Å
α 角
108.03
°
β 角
108.11
°
γ 角
90.53
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
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 |
|---|---|---|---|
| 5.63 | 15.7083 | 14.5 | (0,0,1) |
| 11.27 | 7.8541 | 18.9 | (0,0,2) |
| 17.07 | 5.1942 | 3.4 | (0,2,0) |
| 17.09 | 5.1876 | 5.9 | (0,2,-2) |
| 23.43 | 3.7962 | 4.8 | (0,2,2) |
| 23.48 | 3.7884 | 6.6 | (0,2,-4) |
| 23.57 | 3.7750 | 1.0 | (2,-2,1) |
| 25.51 | 3.4913 | 1.1 | (2,-2,-2) |
| 25.57 | 3.4831 | 4.1 | (2,-2,2) |
| 25.74 | 3.4613 | 1.1 | (2,2,-4) |
| 25.74 | 3.4611 | 3.8 | (2,2,0) |
| 28.41 | 3.1417 | 1.4 | (0,0,5) |
| 28.62 | 3.1191 | 1.2 | (2,-2,3) |
| 28.76 | 3.1047 | 1.1 | (2,2,1) |
| 32.34 | 2.7684 | 75.3 | (2,-2,-4) |
| 32.44 | 2.7602 | 72.4 | (2,-2,4) |
| 32.54 | 2.7514 | 75.2 | (2,2,-6) |
| 32.55 | 2.7512 | 72.2 | (2,2,2) |
| 32.56 | 2.7499 | 91.7 | (0,4,-2) |
| 32.80 | 2.7304 | 4.1 | (0,2,4) |
| 32.83 | 2.7283 | 100.0 | (4,0,-2) |
| 32.86 | 2.7256 | 2.7 | (0,2,-6) |
| 34.25 | 2.6181 | 2.7 | (0,0,6) |
| 36.90 | 2.4362 | 1.3 | (2,-4,0) |
能量属性
形成能/原子
-2.02691
eV/atom
能量/原子
-6.50163
eV/atom
凸包距离
0.0807
eV/atom
未修正能量
-5.8925
eV/atom
体积/原子
13.10
ų
c/a 比
1.6034
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
56.8167
μB
磁有序
FiM
磁性位点数
54
磁化强度/体积
0.030130
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
O · 0.556
元素家族
Metalloid-Nonmetal
溶质分数
0.444
间隙分数
0.000
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
1.2670
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.5339
J/mol·K
Ω 参数
20.3697
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.537%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0477
越小混合越稳定
VEC
4.833
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-0.324
kJ/mol 且负值为放热混合
熵归一化
0.7872
固溶体倾向
0
相趋势
IM
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-1076678
参考引用
The crystal structure and related material properties of Sr6Ca2Co5Cu3O20 were obtained from the Materials Project database (MP-ID: mp-1076678, 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_Sr6Ca2Co5Cu3O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.91384902
_cell_length_b 11.00019579
_cell_length_c 17.49954574
_cell_angle_alpha 108.03207524
_cell_angle_beta 108.10921226
_cell_angle_gamma 90.53307218
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr6Ca2Co5Cu3O20
_chemical_formula_sum 'Sr24 Ca8 Co20 Cu12 O80'
_cell_volume 1885.76873687
_cell_formula_units_Z 4
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
Sr Sr0 1 0.31091000 0.05676000 0.61349100 1.0
Sr Sr1 1 0.30822000 0.55923800 0.61495500 1.0
Sr Sr2 1 0.80465100 0.06251900 0.61277200 1.0
Sr Sr3 1 0.80888200 0.55505800 0.61507700 1.0
Sr Sr4 1 0.19589100 0.43809400 0.38799000 1.0
Sr Sr5 1 0.19482800 0.44214900 0.88722900 1.0
Sr Sr6 1 0.19675000 0.93947900 0.38743500 1.0
Sr Sr7 1 0.69502000 0.43877100 0.38633300 1.0
Sr Sr8 1 0.69630000 0.44217700 0.88771200 1.0
Sr Sr9 1 0.69119000 0.94179000 0.38606400 1.0
Sr Sr10 1 0.69511500 0.94094400 0.88857800 1.0
Sr Sr11 1 0.05551000 0.29706100 0.11164800 1.0
Sr Sr12 1 0.05730800 0.30346800 0.61349300 1.0
Sr Sr13 1 0.06041900 0.80747600 0.61524100 1.0
Sr Sr14 1 0.55795400 0.30139500 0.61165500 1.0
Sr Sr15 1 0.55807400 0.80862200 0.11534300 1.0
Sr Sr16 1 0.55666600 0.80540400 0.61415400 1.0
Sr Sr17 1 0.44433100 0.19446100 0.38479400 1.0
Sr Sr18 1 0.44460300 0.19313900 0.88796800 1.0
Sr Sr19 1 0.44267300 0.69629100 0.38520800 1.0
Sr Sr20 1 0.44447300 0.69803200 0.88954100 1.0
Sr Sr21 1 0.93988400 0.19232500 0.38288100 1.0
Sr Sr22 1 0.94444900 0.19420900 0.88708000 1.0
Sr Sr23 1 0.94567800 0.69896700 0.38555000 1.0
Ca Ca24 1 0.30243300 0.06094800 0.10679000 1.0
Ca Ca25 1 0.29809800 0.56549200 0.10755300 1.0
Ca Ca26 1 0.79821200 0.05849800 0.10705900 1.0
Ca Ca27 1 0.79956700 0.56548200 0.10779900 1.0
Ca Ca28 1 0.19915500 0.93913800 0.89435400 1.0
Ca Ca29 1 0.05574900 0.79403200 0.10736500 1.0
Ca Ca30 1 0.54859400 0.28835500 0.10718100 1.0
Ca Ca31 1 0.95148300 0.70781900 0.89404300 1.0
Co Co32 1 0.00342900 0.99920500 0.00065100 1.0
Co Co33 1 0.00131700 0.99973300 0.49951500 1.0
Co Co34 1 0.00271100 0.50097500 0.00067500 1.0
Co Co35 1 0.00272600 0.50124000 0.50360300 1.0
Co Co36 1 0.50323500 0.00020100 0.00275600 1.0
Co Co37 1 0.50034300 0.99882500 0.49900300 1.0
Co Co38 1 0.50320000 0.49849700 0.00128100 1.0
Co Co39 1 0.50229400 0.49972600 0.50018500 1.0
Co Co40 1 0.25579900 0.24877200 0.00385600 1.0
Co Co41 1 0.25625300 0.24986600 0.50709700 1.0
Co Co42 1 0.25232300 0.75458400 0.00458600 1.0
Co Co43 1 0.25418500 0.75232300 0.50558700 1.0
Co Co44 1 0.75475700 0.24958600 0.00350000 1.0
Co Co45 1 0.74886500 0.24780800 0.49739600 1.0
Co Co46 1 0.75727700 0.75354000 0.00479300 1.0
Co Co47 1 0.75460100 0.75571000 0.50796200 1.0
Co Co48 1 0.10971700 0.08702300 0.24341200 1.0
Co Co49 1 0.10619100 0.59441400 0.24505300 1.0
Co Co50 1 0.60686600 0.58866800 0.24331300 1.0
Co Co51 1 0.85196700 0.40134400 0.24356100 1.0
Cu Cu52 1 0.11679000 0.09846900 0.75272600 1.0
Cu Cu53 1 0.11199300 0.60734500 0.75382000 1.0
Cu Cu54 1 0.60792100 0.09909700 0.24650900 1.0
Cu Cu55 1 0.61949700 0.10192000 0.75229600 1.0
Cu Cu56 1 0.61996900 0.60262100 0.75131500 1.0
Cu Cu57 1 0.35960900 0.40372200 0.24646900 1.0
Cu Cu58 1 0.36706300 0.40137000 0.75235400 1.0
Cu Cu59 1 0.35167900 0.90458100 0.24526200 1.0
Cu Cu60 1 0.36099300 0.90078700 0.75447400 1.0
Cu Cu61 1 0.86764000 0.40524900 0.75362300 1.0
Cu Cu62 1 0.86882600 0.89901000 0.24712400 1.0
Cu Cu63 1 0.87015900 0.89656600 0.75209600 1.0
O O64 1 0.12717400 0.13121000 0.49544600 1.0
O O65 1 0.12921900 0.12681900 0.99327700 1.0
O O66 1 0.12931900 0.62795000 0.49435600 1.0
O O67 1 0.12828600 0.63005600 0.99182300 1.0
O O68 1 0.62162500 0.12500300 0.49484400 1.0
O O69 1 0.62899500 0.13310100 0.99891900 1.0
O O70 1 0.63249600 0.62898900 0.49495500 1.0
O O71 1 0.63407900 0.62809100 0.99529000 1.0
O O72 1 0.12553000 0.38868800 0.01017900 1.0
O O73 1 0.12119300 0.38391300 0.50417100 1.0
O O74 1 0.12838500 0.88408500 0.01010500 1.0
O O75 1 0.12849100 0.87771400 0.50430500 1.0
O O76 1 0.62516000 0.38696700 0.01449200 1.0
O O77 1 0.63089100 0.37310300 0.50413000 1.0
O O78 1 0.63271400 0.88426800 0.01009300 1.0
O O79 1 0.62388900 0.87920700 0.50404500 1.0
O O80 1 0.37542300 0.11670100 0.49494700 1.0
O O81 1 0.37380000 0.11337200 0.99481900 1.0
O O82 1 0.37316300 0.61991500 0.49450600 1.0
O O83 1 0.38261200 0.61377400 0.99918000 1.0
O O84 1 0.87015600 0.12617800 0.49609500 1.0
O O85 1 0.87668100 0.11402800 0.99582200 1.0
O O86 1 0.88246300 0.61536200 0.49380600 1.0
O O87 1 0.88532300 0.61768000 0.99676200 1.0
O O88 1 0.37588500 0.37548200 0.01304400 1.0
O O89 1 0.36978800 0.37026300 0.50308900 1.0
O O90 1 0.37348600 0.87411400 0.00796600 1.0
O O91 1 0.37331900 0.87007300 0.50331900 1.0
O O92 1 0.87219100 0.38004100 0.01340100 1.0
O O93 1 0.87657100 0.37495700 0.50226000 1.0
O O94 1 0.88154100 0.87371700 0.01000600 1.0
O O95 1 0.87283300 0.87035500 0.50266900 1.0
O O96 1 0.09334500 0.09032500 0.13861500 1.0
O O97 1 0.07600000 0.07894400 0.63730700 1.0
O O98 1 0.09183200 0.60182300 0.14024800 1.0
O O99 1 0.07150100 0.58548400 0.63775200 1.0
O O100 1 0.57907300 0.08820900 0.13330800 1.0
O O101 1 0.57595400 0.08413400 0.63737000 1.0
O O102 1 0.59337700 0.59962800 0.14167100 1.0
O O103 1 0.57409800 0.58555200 0.63616200 1.0
O O104 1 0.43853500 0.42000500 0.36284600 1.0
O O105 1 0.44088400 0.41330700 0.86761800 1.0
O O106 1 0.43505600 0.92006700 0.36139100 1.0
O O107 1 0.44246800 0.91667800 0.86907900 1.0
O O108 1 0.93195600 0.40951300 0.35213700 1.0
O O109 1 0.93924900 0.41207600 0.86615400 1.0
O O110 1 0.93964200 0.92146800 0.36379500 1.0
O O111 1 0.94685200 0.90757000 0.86550100 1.0
O O112 1 0.33211000 0.28801500 0.13582300 1.0
O O113 1 0.32503200 0.29913200 0.63657700 1.0
O O114 1 0.32257600 0.79124000 0.13332600 1.0
O O115 1 0.32176500 0.80206400 0.63829000 1.0
O O116 1 0.83240900 0.28360000 0.14062100 1.0
O O117 1 0.83083400 0.30944100 0.63941600 1.0
O O118 1 0.83674400 0.78928100 0.13563400 1.0
O O119 1 0.82704700 0.79960100 0.63642000 1.0
O O120 1 0.18245700 0.18990100 0.35044300 1.0
O O121 1 0.19088700 0.20381000 0.86511400 1.0
O O122 1 0.18089700 0.69746200 0.35305500 1.0
O O123 1 0.19202300 0.70947600 0.86685300 1.0
O O124 1 0.68096700 0.19501600 0.36254300 1.0
O O125 1 0.69010600 0.20286900 0.86736500 1.0
O O126 1 0.68292000 0.69199300 0.35059500 1.0
O O127 1 0.70132100 0.70104900 0.86460800 1.0
O O128 1 0.43163700 0.05969900 0.23843700 1.0
O O129 1 0.45426200 0.04618800 0.75183100 1.0
O O130 1 0.43362400 0.55894500 0.23756200 1.0
O O131 1 0.45664900 0.55393700 0.75333000 1.0
O O132 1 0.93894500 0.05523100 0.23696600 1.0
O O133 1 0.95075900 0.05447600 0.74995600 1.0
O O134 1 0.92942700 0.55516100 0.23769900 1.0
O O135 1 0.94749600 0.57517200 0.76180400 1.0
O O136 1 0.18854700 0.44314700 0.24795700 1.0
O O137 1 0.20352100 0.45777800 0.75144200 1.0
O O138 1 0.17429300 0.92654400 0.24071700 1.0
O O139 1 0.19482500 0.93571500 0.76123900 1.0
O O140 1 0.67593200 0.42762800 0.23872500 1.0
O O141 1 0.70159100 0.44667800 0.74930600 1.0
O O142 1 0.70646500 0.95796000 0.25028400 1.0
O O143 1 0.70816300 0.95146000 0.75279700 1.0
