Sr2Ca6FeCo7O20
高熵材料 HEAMP-ID: mp-1099653 · 空间群: P1 (#1)
基础信息
化学式
Sr2Ca6FeCo7O20
MP-ID
mp-1099653
元素数
5
位点数
144
密度
4.3506
g/cm³
体积
1,838.28
ų
晶胞参数 a
10.7079
Å
晶胞参数 b
11.1889
Å
晶胞参数 c
17.1816
Å
α 角
108.93
°
β 角
108.16
°
γ 角
90.05
°
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 |
|---|---|---|---|
| 5.76 | 15.3433 | 7.3 | (0,0,1) |
| 8.41 | 10.5154 | 2.3 | (0,1,0) |
| 8.75 | 10.1112 | 1.8 | (1,0,-1) |
| 11.53 | 7.6717 | 27.5 | (0,0,2) |
| 12.82 | 6.9066 | 1.3 | (1,1,0) |
| 12.82 | 6.9041 | 1.2 | (1,1,-2) |
| 16.27 | 5.4474 | 2.7 | (1,1,1) |
| 16.28 | 5.4449 | 2.3 | (1,1,-3) |
| 16.86 | 5.2577 | 2.6 | (0,2,0) |
| 16.87 | 5.2542 | 5.7 | (0,2,-2) |
| 22.98 | 3.8697 | 6.2 | (2,-2,0) |
| 23.00 | 3.8664 | 6.2 | (2,2,-2) |
| 23.19 | 3.8358 | 9.2 | (0,0,4) |
| 23.56 | 3.7767 | 9.0 | (0,2,2) |
| 23.58 | 3.7728 | 11.9 | (0,2,-4) |
| 23.72 | 3.7514 | 1.1 | (2,-2,1) |
| 23.73 | 3.7496 | 1.1 | (2,2,-1) |
| 25.78 | 3.4564 | 3.4 | (2,-2,-2) |
| 25.80 | 3.4537 | 1.3 | (2,-2,2) |
| 25.80 | 3.4533 | 1.3 | (2,2,0) |
| 25.81 | 3.4520 | 3.5 | (2,2,-4) |
| 27.88 | 3.2003 | 1.1 | (1,-3,3) |
| 28.92 | 3.0874 | 1.3 | (2,-2,-3) |
| 28.94 | 3.0849 | 1.4 | (2,2,1) |
能量属性
形成能/原子
-2.17057
eV/atom
能量/原子
-6.97006
eV/atom
凸包距离
0.0455
eV/atom
未修正能量
-6.2072
eV/atom
体积/原子
12.77
ų
c/a 比
1.6046
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
111.9999
μB
磁有序
FM
磁性位点数
84
磁化强度/体积
0.060930
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
6.1457
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.215%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0413
越小混合越稳定
VEC
4.639
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-1.089
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-1099653
参考引用
The crystal structure and related material properties of Sr2Ca6FeCo7O20 were obtained from the Materials Project database (MP-ID: mp-1099653, 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_Sr2Ca6FeCo7O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.70788378
_cell_length_b 11.18893017
_cell_length_c 17.18163478
_cell_angle_alpha 108.93020166
_cell_angle_beta 108.15796629
_cell_angle_gamma 90.04977557
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Ca6FeCo7O20
_chemical_formula_sum 'Sr8 Ca24 Fe4 Co28 O80'
_cell_volume 1838.27737958
_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 0.30780144 0.56355325 0.60762984 1.0
Sr Sr1 1 0.80632981 0.06199897 0.61021006 1.0
Sr Sr2 1 0.19846211 0.43924594 0.89365339 1.0
Sr Sr3 1 0.05295891 0.29117285 0.60777019 1.0
Sr Sr4 1 0.05641390 0.79938661 0.61049296 1.0
Sr Sr5 1 0.56144154 0.29768203 0.60968944 1.0
Sr Sr6 1 0.45111323 0.20430609 0.89156806 1.0
Sr Sr7 1 0.94133239 0.19939972 0.38365669 1.0
Ca Ca8 1 0.30544801 0.06388029 0.11042863 1.0
Ca Ca9 1 0.30495766 0.05967309 0.60483857 1.0
Ca Ca10 1 0.30674508 0.57031979 0.11183057 1.0
Ca Ca11 1 0.80545465 0.06753151 0.10757692 1.0
Ca Ca12 1 0.80379840 0.56600218 0.11048282 1.0
Ca Ca13 1 0.80326848 0.56622727 0.60686653 1.0
Ca Ca14 1 0.19791415 0.43364560 0.38798122 1.0
Ca Ca15 1 0.19715423 0.92648164 0.38917708 1.0
Ca Ca16 1 0.19593422 0.93333398 0.89571986 1.0
Ca Ca17 1 0.69660537 0.43636029 0.39066194 1.0
Ca Ca18 1 0.69906071 0.43054341 0.89564238 1.0
Ca Ca19 1 0.69266156 0.93569361 0.38901451 1.0
Ca Ca20 1 0.69793774 0.93871975 0.89221216 1.0
Ca Ca21 1 0.05336651 0.29132015 0.11056697 1.0
Ca Ca22 1 0.05967502 0.79286657 0.11051997 1.0
Ca Ca23 1 0.55689869 0.29454258 0.11192141 1.0
Ca Ca24 1 0.55275552 0.79517558 0.11082234 1.0
Ca Ca25 1 0.55531358 0.79552719 0.60701643 1.0
Ca Ca26 1 0.44936171 0.20757145 0.38815514 1.0
Ca Ca27 1 0.44508498 0.70700506 0.38944734 1.0
Ca Ca28 1 0.44293294 0.71472780 0.89549813 1.0
Ca Ca29 1 0.94319131 0.20612370 0.89333040 1.0
Ca Ca30 1 0.94688015 0.70313839 0.38870415 1.0
Ca Ca31 1 0.94935230 0.70915467 0.89474157 1.0
Fe Fe32 1 0.10209235 0.59458150 0.74917520 1.0
Fe Fe33 1 0.61552582 0.60001871 0.75554423 1.0
Fe Fe34 1 0.36309980 0.41260024 0.75198879 1.0
Fe Fe35 1 0.36194723 0.90990594 0.75177648 1.0
Co Co36 1 0.00729855 0.00028743 0.00241711 1.0
Co Co37 1 -0.00092269 0.99262821 0.49126047 1.0
Co Co38 1 0.00721789 0.50208057 0.00554119 1.0
Co Co39 1 0.00051890 0.49861889 0.49500890 1.0
Co Co40 1 0.50709897 0.00119250 0.00294058 1.0
Co Co41 1 0.50302025 0.99840625 0.49545295 1.0
Co Co42 1 0.50766063 0.50349209 0.00362199 1.0
Co Co43 1 0.50553206 0.49939813 0.49498676 1.0
Co Co44 1 0.25593105 0.25137464 0.00480597 1.0
Co Co45 1 0.25383910 0.24444910 0.49388444 1.0
Co Co46 1 0.25678652 0.75299486 0.00353360 1.0
Co Co47 1 0.25492175 0.74711333 0.49733643 1.0
Co Co48 1 0.75872954 0.25270406 0.00663299 1.0
Co Co49 1 0.74898166 0.24889549 0.49087847 1.0
Co Co50 1 0.75629775 0.75155588 0.00068737 1.0
Co Co51 1 0.74992676 0.74679774 0.49292509 1.0
Co Co52 1 0.11021488 0.08968060 0.24689230 1.0
Co Co53 1 0.10941370 0.09182512 0.75567630 1.0
Co Co54 1 0.10708085 0.59199798 0.24835426 1.0
Co Co55 1 0.60595310 0.09424745 0.24977794 1.0
Co Co56 1 0.60886421 0.09132385 0.74772496 1.0
Co Co57 1 0.60796409 0.59485014 0.24926791 1.0
Co Co58 1 0.35689069 0.40595403 0.24853484 1.0
Co Co59 1 0.35875190 0.90637210 0.25120153 1.0
Co Co60 1 0.85785655 0.40930518 0.24980398 1.0
Co Co61 1 0.85779800 0.40831508 0.75329814 1.0
Co Co62 1 0.85698059 0.90110529 0.24576807 1.0
Co Co63 1 0.85701446 0.90222060 0.75299638 1.0
O O64 1 0.12147917 0.10859193 0.48846887 1.0
O O65 1 0.12781724 0.12594346 0.99175544 1.0
O O66 1 0.12266749 0.61486126 0.48164128 1.0
O O67 1 0.12394142 0.62613007 0.99139459 1.0
O O68 1 0.61659825 0.12324207 0.48078853 1.0
O O69 1 0.62948304 0.12588883 0.99438027 1.0
O O70 1 0.62023609 0.61864537 0.48500247 1.0
O O71 1 0.63003979 0.63120783 0.98994210 1.0
O O72 1 0.13028179 0.38659281 0.01698056 1.0
O O73 1 0.13726688 0.36609687 0.50281968 1.0
O O74 1 0.13652081 0.88350362 0.01532420 1.0
O O75 1 0.13497917 0.87255272 0.50519740 1.0
O O76 1 0.63969508 0.38594920 0.01819368 1.0
O O77 1 0.63921936 0.38260001 0.50810857 1.0
O O78 1 0.63467326 0.88890206 0.01633971 1.0
O O79 1 0.63233989 0.87129731 0.50602795 1.0
O O80 1 0.36523979 0.11973579 0.48388753 1.0
O O81 1 0.37908144 0.11082229 0.99362281 1.0
O O82 1 0.37203982 0.61839364 0.48299276 1.0
O O83 1 0.37921939 0.62400693 0.99440402 1.0
O O84 1 0.86414146 0.11568173 0.48377788 1.0
O O85 1 0.87409653 0.11337189 0.98824301 1.0
O O86 1 0.86698738 0.62079366 0.48325323 1.0
O O87 1 0.87778944 0.60981620 0.98966241 1.0
O O88 1 0.38106647 0.37848265 0.01726304 1.0
O O89 1 0.38704272 0.38062865 0.50252688 1.0
O O90 1 0.38751758 0.88347670 0.01752118 1.0
O O91 1 0.38207529 0.88077362 0.50841025 1.0
O O92 1 0.88465899 0.37903086 0.01512895 1.0
O O93 1 0.87907783 0.38395712 0.50865654 1.0
O O94 1 0.88597233 0.87748942 0.01576756 1.0
O O95 1 0.88106066 0.88024585 0.50081383 1.0
O O96 1 0.09088660 0.10276911 0.14155808 1.0
O O97 1 0.08370983 0.08614653 0.64468934 1.0
O O98 1 0.08803468 0.60319458 0.14147598 1.0
O O99 1 0.07629648 0.59190945 0.63562213 1.0
O O100 1 0.58969348 0.10649892 0.14491459 1.0
O O101 1 0.58124029 0.09036082 0.63776480 1.0
O O102 1 0.58888093 0.60598573 0.14300819 1.0
O O103 1 0.58824396 0.60121982 0.64089315 1.0
O O104 1 0.44470514 0.39854466 0.35601441 1.0
O O105 1 0.45142344 0.40457914 0.86267670 1.0
O O106 1 0.44276619 0.89830618 0.35818482 1.0
O O107 1 0.45653411 0.90211493 0.86302026 1.0
O O108 1 0.94506646 0.40708401 0.35790881 1.0
O O109 1 0.94173910 0.39482772 0.85867150 1.0
O O110 1 0.94506772 0.89677303 0.35488770 1.0
O O111 1 0.94672851 0.89549595 0.86045347 1.0
O O112 1 0.33553821 0.28719858 0.14217222 1.0
O O113 1 0.33439358 0.28929800 0.64078610 1.0
O O114 1 0.33962123 0.78937941 0.14570022 1.0
O O115 1 0.33616934 0.79377273 0.63942578 1.0
O O116 1 0.84268906 0.28898240 0.14503599 1.0
O O117 1 0.82825818 0.30007764 0.64303639 1.0
O O118 1 0.83707504 0.78462574 0.13930579 1.0
O O119 1 0.82988180 0.79331899 0.64264960 1.0
O O120 1 0.19255179 0.20771752 0.35438127 1.0
O O121 1 0.19278088 0.20670577 0.86385843 1.0
O O122 1 0.19451630 0.70616296 0.35450232 1.0
O O123 1 0.19902683 0.71475008 0.85816335 1.0
O O124 1 0.68635543 0.21119760 0.35954284 1.0
O O125 1 0.69285821 0.20763122 0.85521680 1.0
O O126 1 0.69261634 0.71187669 0.35483335 1.0
O O127 1 0.70776201 0.72124574 0.86485764 1.0
O O128 1 0.42479132 0.06674414 0.24929893 1.0
O O129 1 0.42426506 0.06565803 0.74396747 1.0
O O130 1 0.42558049 0.56702638 0.24933636 1.0
O O131 1 0.43496433 0.57584927 0.75821785 1.0
O O132 1 0.92593137 0.05601920 0.23979532 1.0
O O133 1 0.92993308 0.06549387 0.75872091 1.0
O O134 1 0.92464227 0.56911379 0.24820270 1.0
O O135 1 0.92256840 0.57216820 0.75233109 1.0
O O136 1 0.17449028 0.43145440 0.24827425 1.0
O O137 1 0.18223778 0.43986658 0.75030322 1.0
O O138 1 0.17615290 0.92947836 0.24969078 1.0
O O139 1 0.18581706 0.93499647 0.76054564 1.0
O O140 1 0.67546502 0.43347340 0.24955376 1.0
O O141 1 0.67941856 0.44082014 0.76015928 1.0
O O142 1 0.67734190 0.93491066 0.24964505 1.0
O O143 1 0.67308993 0.92985910 0.75092491 1.0
