Sr2Ca6Co7CuO20
高熵材料 HEAMP-ID: mp-1076470 · 空间群: P1 (#1)
基础信息
化学式
Sr2Ca6Co7CuO20
MP-ID
mp-1076470
元素数
5
位点数
144
密度
4.4246
g/cm³
体积
1,819.12
ų
晶胞参数 a
10.7162
Å
晶胞参数 b
11.1097
Å
晶胞参数 c
17.1036
Å
α 角
108.83
°
β 角
108.16
°
γ 角
90.15
°
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 |
|---|---|---|---|
| 5.78 | 15.2799 | 11.6 | (0,0,1) |
| 8.47 | 10.4454 | 1.7 | (0,1,0) |
| 8.75 | 10.1099 | 2.2 | (1,0,-1) |
| 11.58 | 7.6399 | 23.3 | (0,0,2) |
| 12.86 | 6.8824 | 1.1 | (1,1,0) |
| 12.88 | 6.8742 | 1.1 | (1,1,-2) |
| 16.33 | 5.4284 | 2.4 | (1,1,1) |
| 16.35 | 5.4203 | 2.6 | (1,1,-3) |
| 16.98 | 5.2227 | 3.3 | (0,2,0) |
| 16.99 | 5.2184 | 6.2 | (0,2,-2) |
| 17.41 | 5.0933 | 1.1 | (0,0,3) |
| 23.03 | 3.8614 | 7.3 | (2,-2,0) |
| 23.09 | 3.8514 | 7.3 | (2,2,-2) |
| 23.29 | 3.8200 | 9.5 | (0,0,4) |
| 23.69 | 3.7565 | 7.9 | (0,2,2) |
| 23.72 | 3.7516 | 10.8 | (0,2,-4) |
| 25.85 | 3.4467 | 3.5 | (2,-2,-2) |
| 25.86 | 3.4458 | 1.4 | (2,-2,2) |
| 25.89 | 3.4412 | 1.4 | (2,2,0) |
| 25.92 | 3.4371 | 3.3 | (2,2,-4) |
| 28.03 | 3.1830 | 1.0 | (1,-3,3) |
| 29.01 | 3.0775 | 1.0 | (2,-2,-3) |
| 29.02 | 3.0766 | 1.4 | (2,-2,3) |
| 29.05 | 3.0742 | 1.4 | (2,2,1) |
能量属性
形成能/原子
-2.11151
eV/atom
能量/原子
-6.78959
eV/atom
凸包距离
0.0590
eV/atom
未修正能量
-6.0894
eV/atom
体积/原子
12.63
ų
c/a 比
1.5960
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
91.9537
μB
磁有序
FiM
磁性位点数
77
磁化强度/体积
0.050550
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
1.2037
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.0077
J/mol·K
Ω 参数
4.1895
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.208%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0401
越小混合越稳定
VEC
4.722
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-1.567
kJ/mol 且负值为放热混合
熵归一化
0.7479
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-1076470
参考引用
The crystal structure and related material properties of Sr2Ca6Co7CuO20 were obtained from the Materials Project database (MP-ID: mp-1076470, 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_Sr2Ca6Co7CuO20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.71622301
_cell_length_b 11.10965749
_cell_length_c 17.10354551
_cell_angle_alpha 108.83270828
_cell_angle_beta 108.16181004
_cell_angle_gamma 90.14809120
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Ca6Co7CuO20
_chemical_formula_sum 'Sr8 Ca24 Co28 Cu4 O80'
_cell_volume 1819.11581066
_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 0.30691000 0.56215000 0.61395000 1.0
Sr Sr1 1 0.80889600 0.05910100 0.61215800 1.0
Sr Sr2 1 0.20084200 0.44181200 0.89115600 1.0
Sr Sr3 1 0.06205000 0.30008300 0.61273800 1.0
Sr Sr4 1 0.05677200 0.79758500 0.61184000 1.0
Sr Sr5 1 0.56014800 0.30390000 0.61461600 1.0
Sr Sr6 1 0.44816200 0.19999100 0.88854900 1.0
Sr Sr7 1 0.94588000 0.20169600 0.38334200 1.0
Ca Ca8 1 0.30409900 0.06467900 0.10904600 1.0
Ca Ca9 1 0.30956000 0.06276800 0.60654100 1.0
Ca Ca10 1 0.30514800 0.56589500 0.10936900 1.0
Ca Ca11 1 0.80364100 0.06679900 0.10611300 1.0
Ca Ca12 1 0.80687300 0.56409500 0.10836700 1.0
Ca Ca13 1 0.80632900 0.56459000 0.60841400 1.0
Ca Ca14 1 0.19534400 0.43787900 0.39020700 1.0
Ca Ca15 1 0.20060100 0.93351500 0.38900100 1.0
Ca Ca16 1 0.19806100 0.93255000 0.89634600 1.0
Ca Ca17 1 0.69152000 0.43569000 0.38910900 1.0
Ca Ca18 1 0.69950600 0.43806900 0.89422100 1.0
Ca Ca19 1 0.69403400 0.92741900 0.38829600 1.0
Ca Ca20 1 0.69571000 0.93760200 0.89166000 1.0
Ca Ca21 1 0.05564400 0.29416300 0.10921900 1.0
Ca Ca22 1 0.05617500 0.79140300 0.10857000 1.0
Ca Ca23 1 0.55585700 0.29354200 0.10946000 1.0
Ca Ca24 1 0.55313600 0.79360600 0.10896300 1.0
Ca Ca25 1 0.55391000 0.79392600 0.60781400 1.0
Ca Ca26 1 0.44395300 0.20820700 0.38836300 1.0
Ca Ca27 1 0.44381100 0.70528400 0.39059200 1.0
Ca Ca28 1 0.44444600 0.70629300 0.89281500 1.0
Ca Ca29 1 0.95020700 0.20803700 0.89520800 1.0
Ca Ca30 1 0.94435400 0.70279200 0.38867500 1.0
Ca Ca31 1 0.95056400 0.70587100 0.89403700 1.0
Co Co32 1 0.00561600 0.00052500 0.00105400 1.0
Co Co33 1 0.00260900 0.99430800 0.49429600 1.0
Co Co34 1 0.00726300 0.49995700 0.00278200 1.0
Co Co35 1 0.00105500 0.50039700 0.49810800 1.0
Co Co36 1 0.50393700 0.99825100 0.99925200 1.0
Co Co37 1 0.50466600 0.99762200 0.49680800 1.0
Co Co38 1 0.50791400 0.50109800 0.00246900 1.0
Co Co39 1 0.50380800 0.50176500 0.49942300 1.0
Co Co40 1 0.25610300 0.25157100 0.00306200 1.0
Co Co41 1 0.25657900 0.24948800 0.49996400 1.0
Co Co42 1 0.25517100 0.75127400 0.00213500 1.0
Co Co43 1 0.25480500 0.75138200 0.50122200 1.0
Co Co44 1 0.75752600 0.25189100 0.00232700 1.0
Co Co45 1 0.75028900 0.24826100 0.49426000 1.0
Co Co46 1 0.75600100 0.74880900 0.99922800 1.0
Co Co47 1 0.75022200 0.74441000 0.49471000 1.0
Co Co48 1 0.10929200 0.09050200 0.24514500 1.0
Co Co49 1 0.11057900 0.09074800 0.75526600 1.0
Co Co50 1 0.10746600 0.59504800 0.24987500 1.0
Co Co51 1 0.60444700 0.09188600 0.24845100 1.0
Co Co52 1 0.61168400 0.09236800 0.74916400 1.0
Co Co53 1 0.60544300 0.59186500 0.24714700 1.0
Co Co54 1 0.35656000 0.40605600 0.24930500 1.0
Co Co55 1 0.35766300 0.90426500 0.24844700 1.0
Co Co56 1 0.85667600 0.40856800 0.24836600 1.0
Co Co57 1 0.86143300 0.41137300 0.75387500 1.0
Co Co58 1 0.85637900 0.90144600 0.24631200 1.0
Co Co59 1 0.85902100 0.90097500 0.75421200 1.0
Cu Cu60 1 0.10351800 0.59952000 0.75220500 1.0
Cu Cu61 1 0.61916300 0.60762000 0.75373000 1.0
Cu Cu62 1 0.36898800 0.40916100 0.75404500 1.0
Cu Cu63 1 0.35960700 0.90437000 0.75076200 1.0
O O64 1 0.13184000 0.12227600 0.48710800 1.0
O O65 1 0.12344800 0.11950400 0.98826700 1.0
O O66 1 0.12052100 0.62355300 0.48487000 1.0
O O67 1 0.12434600 0.62641500 0.99390500 1.0
O O68 1 0.62834800 0.12336400 0.48555900 1.0
O O69 1 0.62887500 0.12210500 0.99186300 1.0
O O70 1 0.62177800 0.61851600 0.48617600 1.0
O O71 1 0.62783000 0.62790200 0.99127200 1.0
O O72 1 0.13654200 0.38212500 0.01779100 1.0
O O73 1 0.12899700 0.37967500 0.50339100 1.0
O O74 1 0.13550700 0.88247600 0.01585000 1.0
O O75 1 0.13161000 0.88520000 0.50552900 1.0
O O76 1 0.63964100 0.38516600 0.01619500 1.0
O O77 1 0.63202600 0.38325200 0.50965600 1.0
O O78 1 0.63047300 0.88562200 0.01363200 1.0
O O79 1 0.62890600 0.87343800 0.50612900 1.0
O O80 1 0.37532200 0.11475800 0.48383000 1.0
O O81 1 0.37799100 0.11342800 0.99473700 1.0
O O82 1 0.37139900 0.61651500 0.48428500 1.0
O O83 1 0.38100800 0.62303900 0.99432100 1.0
O O84 1 0.87866600 0.10902000 0.48762400 1.0
O O85 1 0.87256900 0.11552700 0.98720400 1.0
O O86 1 0.86679200 0.61068000 0.48402000 1.0
O O87 1 0.87402300 0.61401200 0.98670200 1.0
O O88 1 0.38993300 0.38458500 0.01840300 1.0
O O89 1 0.37709400 0.37437100 0.50281400 1.0
O O90 1 0.38445500 0.88102500 0.01536900 1.0
O O91 1 0.37970000 0.88153100 0.50812700 1.0
O O92 1 0.88556900 0.38145200 0.01260000 1.0
O O93 1 0.87467700 0.37356200 0.50489100 1.0
O O94 1 0.88211900 0.87964200 0.01357700 1.0
O O95 1 0.87929800 0.87305900 0.50381800 1.0
O O96 1 0.08575400 0.09961100 0.13727100 1.0
O O97 1 0.08652100 0.08862800 0.64393500 1.0
O O98 1 0.08566100 0.60221200 0.14215700 1.0
O O99 1 0.06534900 0.58437300 0.63221200 1.0
O O100 1 0.58700500 0.10192900 0.14268100 1.0
O O101 1 0.58266000 0.09291600 0.63889700 1.0
O O102 1 0.58540500 0.59968200 0.13911100 1.0
O O103 1 0.57887000 0.59401700 0.63522300 1.0
O O104 1 0.44385000 0.40107500 0.35775900 1.0
O O105 1 0.45302300 0.41338600 0.87028700 1.0
O O106 1 0.44355200 0.89573900 0.35557400 1.0
O O107 1 0.44615300 0.90678000 0.86640100 1.0
O O108 1 0.94325700 0.40988100 0.35783200 1.0
O O109 1 0.94710200 0.39765800 0.85967100 1.0
O O110 1 0.94521900 0.89901700 0.35613600 1.0
O O111 1 0.94472400 0.89788900 0.86385300 1.0
O O112 1 0.33520000 0.28882800 0.14235900 1.0
O O113 1 0.32912100 0.29304500 0.63588200 1.0
O O114 1 0.33567500 0.79003900 0.14018700 1.0
O O115 1 0.32779100 0.79713200 0.63307800 1.0
O O116 1 0.83957900 0.29047600 0.14253900 1.0
O O117 1 0.83381400 0.29802400 0.64360400 1.0
O O118 1 0.83343500 0.78574000 0.13891300 1.0
O O119 1 0.83005900 0.79107800 0.64396400 1.0
O O120 1 0.19119000 0.20814000 0.35206500 1.0
O O121 1 0.19325500 0.20730700 0.86231200 1.0
O O122 1 0.19269100 0.70928600 0.35833600 1.0
O O123 1 0.19448600 0.71073400 0.86936300 1.0
O O124 1 0.68778600 0.21050800 0.35715800 1.0
O O125 1 0.69121300 0.21023300 0.85677800 1.0
O O126 1 0.69257400 0.70619100 0.35426100 1.0
O O127 1 0.70088500 0.71811900 0.86764200 1.0
O O128 1 0.42341800 0.06775900 0.24917800 1.0
O O129 1 0.43333300 0.05955800 0.74188900 1.0
O O130 1 0.42471300 0.56826200 0.24911200 1.0
O O131 1 0.44591100 0.57238600 0.75962400 1.0
O O132 1 0.92629400 0.05677600 0.23915600 1.0
O O133 1 0.93302400 0.06415200 0.75916800 1.0
O O134 1 0.92440500 0.57055500 0.24808800 1.0
O O135 1 0.92252200 0.57240900 0.75216100 1.0
O O136 1 0.17491800 0.43244500 0.24929000 1.0
O O137 1 0.19451000 0.44949000 0.75086000 1.0
O O138 1 0.17619100 0.92937600 0.24799300 1.0
O O139 1 0.18318800 0.93528700 0.76132200 1.0
O O140 1 0.67441700 0.43079400 0.24827100 1.0
O O141 1 0.69402500 0.44530800 0.75999700 1.0
O O142 1 0.67617000 0.93133500 0.24978400 1.0
O O143 1 0.67716600 0.92986500 0.75098600 1.0
