Sr6Ca2Fe5Co3O20
高熵材料 HEAMP-ID: mp-1076769 · 空间群: P1 (#1)
基础信息
化学式
Sr6Ca2Fe5Co3O20
MP-ID
mp-1076769
元素数
5
位点数
144
密度
4.7090
g/cm³
体积
1,949.17
ų
晶胞参数 a
10.8839
Å
晶胞参数 b
11.3457
Å
晶胞参数 c
17.6279
Å
α 角
108.63
°
β 角
108.01
°
γ 角
90.16
°
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 |
|---|---|---|---|
| 5.60 | 15.7846 | 14.2 | (0,0,1) |
| 11.21 | 7.8923 | 35.0 | (0,0,2) |
| 11.25 | 7.8652 | 1.2 | (1,-1,0) |
| 16.60 | 5.3413 | 1.8 | (0,2,0) |
| 16.61 | 5.3357 | 3.6 | (0,2,-2) |
| 16.85 | 5.2615 | 1.2 | (0,0,3) |
| 22.61 | 3.9326 | 1.5 | (2,-2,0) |
| 22.67 | 3.9217 | 1.4 | (2,2,-2) |
| 23.04 | 3.8609 | 8.6 | (0,2,2) |
| 23.07 | 3.8545 | 11.2 | (0,2,-4) |
| 23.32 | 3.8140 | 1.2 | (2,-2,1) |
| 23.37 | 3.8060 | 1.0 | (2,2,-1) |
| 23.37 | 3.8059 | 1.0 | (2,2,-3) |
| 25.33 | 3.5167 | 4.1 | (2,-2,2) |
| 25.36 | 3.5120 | 4.2 | (2,2,0) |
| 25.36 | 3.5119 | 1.0 | (2,2,-4) |
| 28.27 | 3.1569 | 1.6 | (0,0,5) |
| 28.30 | 3.1534 | 1.0 | (2,-2,-3) |
| 28.36 | 3.1466 | 1.1 | (2,-2,3) |
| 28.38 | 3.1444 | 1.2 | (2,2,1) |
| 31.54 | 2.8364 | 90.7 | (0,4,-2) |
| 32.10 | 2.7887 | 69.8 | (2,-2,-4) |
| 32.17 | 2.7825 | 67.2 | (2,-2,4) |
| 32.18 | 2.7817 | 67.4 | (2,2,2) |
能量属性
形成能/原子
-2.26982
eV/atom
能量/原子
-7.18303
eV/atom
凸包距离
0.0357
eV/atom
未修正能量
-6.3515
eV/atom
体积/原子
13.54
ų
c/a 比
1.6196
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
128.4631
μB
磁有序
FiM
磁性位点数
73
磁化强度/体积
0.065910
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
19.1961
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.553%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0533
越小混合越稳定
VEC
4.528
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.366
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-1076769
参考引用
The crystal structure and related material properties of Sr6Ca2Fe5Co3O20 were obtained from the Materials Project database (MP-ID: mp-1076769, 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_Sr6Ca2Fe5Co3O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.88392614
_cell_length_b 11.34572783
_cell_length_c 17.62793522
_cell_angle_alpha 108.63102814
_cell_angle_beta 108.00931752
_cell_angle_gamma 90.16026102
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr6Ca2Fe5Co3O20
_chemical_formula_sum 'Sr24 Ca8 Fe20 Co12 O80'
_cell_volume 1949.16975732
_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 0.30889600 0.06191600 0.60880200 1.0
Sr Sr1 1 0.31084700 0.56407100 0.61039500 1.0
Sr Sr2 1 0.80506400 0.06225800 0.61013100 1.0
Sr Sr3 1 0.80578800 0.56719300 0.61169400 1.0
Sr Sr4 1 0.20025400 0.43439400 0.38840100 1.0
Sr Sr5 1 0.19673800 0.43727300 0.89254100 1.0
Sr Sr6 1 0.19850100 0.93499800 0.38806200 1.0
Sr Sr7 1 0.69278400 0.43715800 0.38769200 1.0
Sr Sr8 1 0.70031200 0.43948200 0.89317500 1.0
Sr Sr9 1 0.69492500 0.93392700 0.38985800 1.0
Sr Sr10 1 0.69967000 0.93673100 0.89391800 1.0
Sr Sr11 1 0.05202600 0.29274500 0.10875700 1.0
Sr Sr12 1 0.05544100 0.29482600 0.61055100 1.0
Sr Sr13 1 0.05594100 0.79912300 0.61119600 1.0
Sr Sr14 1 0.55713700 0.29495100 0.60907600 1.0
Sr Sr15 1 0.55714400 0.79668000 0.10920300 1.0
Sr Sr16 1 0.56129200 0.79725800 0.60957900 1.0
Sr Sr17 1 0.44572200 0.20202900 0.38623600 1.0
Sr Sr18 1 0.45059000 0.20490300 0.89239200 1.0
Sr Sr19 1 0.45018900 0.70317100 0.38807500 1.0
Sr Sr20 1 0.45007200 0.70719900 0.89378300 1.0
Sr Sr21 1 0.94296900 0.20037400 0.38661100 1.0
Sr Sr22 1 0.94551500 0.20596000 0.89329700 1.0
Sr Sr23 1 0.94444300 0.70251500 0.38708000 1.0
Ca Ca24 1 0.30185500 0.06320700 0.10399000 1.0
Ca Ca25 1 0.29937300 0.56784400 0.10537400 1.0
Ca Ca26 1 0.80223800 0.06581700 0.10382300 1.0
Ca Ca27 1 0.80688700 0.57039000 0.10488900 1.0
Ca Ca28 1 0.19924200 0.93237300 0.89713300 1.0
Ca Ca29 1 0.05400700 0.78769900 0.10410500 1.0
Ca Ca30 1 0.55722400 0.28469500 0.10599100 1.0
Ca Ca31 1 0.95163800 0.71345900 0.89774300 1.0
Fe Fe32 1 0.00337200 0.99842100 0.49911000 1.0
Fe Fe33 1 0.00344200 0.50054600 0.49990700 1.0
Fe Fe34 1 0.25766700 0.25057800 0.00423900 1.0
Fe Fe35 1 0.25521600 0.24833300 0.49968500 1.0
Fe Fe36 1 0.10468100 0.08544000 0.24524000 1.0
Fe Fe37 1 0.11035000 0.09051900 0.75423000 1.0
Fe Fe38 1 0.10580600 0.59176700 0.24673200 1.0
Fe Fe39 1 0.10724800 0.59622400 0.75206800 1.0
Fe Fe40 1 0.60504300 0.09148400 0.24716900 1.0
Fe Fe41 1 0.60780100 0.09000600 0.74922700 1.0
Fe Fe42 1 0.60309100 0.58478300 0.24350300 1.0
Fe Fe43 1 0.61204200 0.59258700 0.75253500 1.0
Fe Fe44 1 0.35593900 0.40729400 0.24403100 1.0
Fe Fe45 1 0.35835300 0.40952200 0.75078400 1.0
Fe Fe46 1 0.35310300 0.90729900 0.24664200 1.0
Fe Fe47 1 0.35673200 0.90892500 0.75218800 1.0
Fe Fe48 1 0.85296200 0.40779600 0.24628500 1.0
Fe Fe49 1 0.85964900 0.41338700 0.75239600 1.0
Fe Fe50 1 0.85803800 0.90862100 0.24673600 1.0
Fe Fe51 1 0.86281600 0.90749000 0.75320100 1.0
Co Co52 1 0.00758800 0.99952600 0.00339300 1.0
Co Co53 1 0.00665600 0.50380400 0.00336700 1.0
Co Co54 1 0.50682100 0.00181100 0.00287400 1.0
Co Co55 1 0.50383700 0.99973800 0.49887000 1.0
Co Co56 1 0.51064600 0.50366300 0.00875800 1.0
Co Co57 1 0.50650500 0.50124900 0.50075600 1.0
Co Co58 1 0.25613200 0.75257300 0.00325100 1.0
Co Co59 1 0.25554000 0.75269300 0.50006900 1.0
Co Co60 1 0.75679300 0.25348900 0.00518200 1.0
Co Co61 1 0.75274800 0.24768900 0.49929800 1.0
Co Co62 1 0.75967600 0.75307200 0.00366500 1.0
Co Co63 1 0.75397300 0.75006500 0.49955100 1.0
O O64 1 0.12397600 0.12199800 0.49153400 1.0
O O65 1 0.12740000 0.11673500 0.99004300 1.0
O O66 1 0.13263800 0.62688700 0.49176300 1.0
O O67 1 0.12530600 0.62511800 0.99170000 1.0
O O68 1 0.62569500 0.12824900 0.49244300 1.0
O O69 1 0.62493800 0.12645200 0.99568800 1.0
O O70 1 0.62537000 0.62160300 0.49020100 1.0
O O71 1 0.62935200 0.62315300 0.99358200 1.0
O O72 1 0.13686700 0.38176000 0.01333400 1.0
O O73 1 0.12963600 0.37784500 0.50693900 1.0
O O74 1 0.13531700 0.88007700 0.01272700 1.0
O O75 1 0.13146400 0.87996300 0.50819700 1.0
O O76 1 0.63075400 0.38683200 0.01406200 1.0
O O77 1 0.62428100 0.38626100 0.50734800 1.0
O O78 1 0.63875400 0.88502600 0.01424700 1.0
O O79 1 0.62972200 0.88253400 0.50820800 1.0
O O80 1 0.37610900 0.11639100 0.49090800 1.0
O O81 1 0.37524100 0.11753900 0.99251200 1.0
O O82 1 0.38285600 0.61181200 0.49172000 1.0
O O83 1 0.38118600 0.61225000 0.99534200 1.0
O O84 1 0.87449000 0.11661400 0.49132400 1.0
O O85 1 0.87568700 0.11643100 0.99334200 1.0
O O86 1 0.87705400 0.61829900 0.49178400 1.0
O O87 1 0.88027000 0.62427500 0.99214000 1.0
O O88 1 0.38841400 0.38201800 0.01739000 1.0
O O89 1 0.38079500 0.37815600 0.50708000 1.0
O O90 1 0.38150100 0.88539500 0.01151700 1.0
O O91 1 0.38042500 0.87362100 0.50577300 1.0
O O92 1 0.88190500 0.38896700 0.01402400 1.0
O O93 1 0.87415900 0.37473300 0.50689700 1.0
O O94 1 0.89048000 0.88186100 0.01551600 1.0
O O95 1 0.88187200 0.87943100 0.50662100 1.0
O O96 1 0.09452700 0.09929800 0.14177400 1.0
O O97 1 0.08396000 0.09191200 0.64240500 1.0
O O98 1 0.09058700 0.60704200 0.14217500 1.0
O O99 1 0.07750400 0.59098500 0.63754500 1.0
O O100 1 0.58947000 0.10572900 0.14285100 1.0
O O101 1 0.57535800 0.08752900 0.63503300 1.0
O O102 1 0.59204100 0.59931700 0.13900100 1.0
O O103 1 0.58363400 0.59760500 0.64216100 1.0
O O104 1 0.43936900 0.40359900 0.35409600 1.0
O O105 1 0.44105200 0.40142500 0.85790600 1.0
O O106 1 0.43820900 0.91482600 0.36198500 1.0
O O107 1 0.44566600 0.90260000 0.85882700 1.0
O O108 1 0.93945900 0.41134900 0.36026700 1.0
O O109 1 0.94242700 0.40022500 0.85823500 1.0
O O110 1 0.94224500 0.90861900 0.35873800 1.0
O O111 1 0.94718100 0.89393900 0.85930200 1.0
O O112 1 0.33473200 0.28315600 0.13824000 1.0
O O113 1 0.33021000 0.29574800 0.63861100 1.0
O O114 1 0.33794300 0.78369300 0.14395500 1.0
O O115 1 0.33085200 0.79674900 0.64028300 1.0
O O116 1 0.83451100 0.28398700 0.14327200 1.0
O O117 1 0.83149900 0.29829800 0.64105200 1.0
O O118 1 0.83960400 0.78585000 0.14279100 1.0
O O119 1 0.83437300 0.79623500 0.64270300 1.0
O O120 1 0.18874900 0.19759700 0.35849200 1.0
O O121 1 0.19419900 0.20790700 0.86269400 1.0
O O122 1 0.18973200 0.70223900 0.35874500 1.0
O O123 1 0.19466600 0.71309700 0.85825200 1.0
O O124 1 0.68561300 0.20405600 0.35936800 1.0
O O125 1 0.68945900 0.20610200 0.85666700 1.0
O O126 1 0.68633800 0.69902900 0.35310500 1.0
O O127 1 0.69951400 0.70521200 0.86081400 1.0
O O128 1 0.42360500 0.05888500 0.24002700 1.0
O O129 1 0.43168400 0.06229300 0.75006500 1.0
O O130 1 0.42292200 0.56195900 0.23976500 1.0
O O131 1 0.43489400 0.56413500 0.75191100 1.0
O O132 1 0.92408000 0.06248900 0.24035300 1.0
O O133 1 0.93307600 0.06366700 0.75222600 1.0
O O134 1 0.92427200 0.55985700 0.24018700 1.0
O O135 1 0.93329800 0.57317200 0.75858900 1.0
O O136 1 0.18117900 0.43772300 0.24740800 1.0
O O137 1 0.18188100 0.44125200 0.75096900 1.0
O O138 1 0.17297300 0.92695400 0.24163200 1.0
O O139 1 0.18205500 0.93622200 0.75881100 1.0
O O140 1 0.67233900 0.42704600 0.24122800 1.0
O O141 1 0.68164900 0.43607400 0.75003400 1.0
O O142 1 0.68283000 0.93919900 0.24938400 1.0
O O143 1 0.68567300 0.93881900 0.75166200 1.0
