Sr5Ca3MnFe7O20
高熵材料 HEAMP-ID: mp-1076199 · 空间群: P1 (#1)
基础信息
化学式
Sr5Ca3MnFe7O20
MP-ID
mp-1076199
元素数
5
位点数
144
密度
4.4722
g/cm³
体积
1,966.67
ų
晶胞参数 a
11.0939
Å
晶胞参数 b
11.4311
Å
晶胞参数 c
17.4405
Å
α 角
109.06
°
β 角
108.68
°
γ 角
90.01
°
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 |
|---|---|---|---|
| 5.70 | 15.5082 | 22.9 | (0,0,1) |
| 11.11 | 7.9616 | 1.4 | (1,-1,0) |
| 11.41 | 7.7541 | 32.2 | (0,0,2) |
| 16.52 | 5.3650 | 2.1 | (0,2,0) |
| 16.54 | 5.3609 | 4.5 | (0,2,-2) |
| 17.15 | 5.1694 | 2.0 | (0,0,3) |
| 23.05 | 3.8583 | 1.9 | (2,-2,-1) |
| 23.06 | 3.8563 | 1.9 | (2,2,-3) |
| 23.08 | 3.8544 | 2.1 | (2,2,-1) |
| 23.08 | 3.8533 | 2.0 | (2,-2,1) |
| 23.19 | 3.8361 | 8.3 | (0,2,2) |
| 23.21 | 3.8317 | 10.6 | (0,2,-4) |
| 25.12 | 3.5452 | 1.1 | (2,-2,-2) |
| 25.14 | 3.5425 | 1.0 | (2,2,-4) |
| 25.16 | 3.5395 | 4.1 | (2,2,0) |
| 25.17 | 3.5375 | 4.2 | (2,-2,2) |
| 28.26 | 3.1581 | 1.4 | (2,-2,-3) |
| 28.28 | 3.1553 | 1.5 | (2,2,-5) |
| 28.31 | 3.1522 | 2.2 | (2,2,1) |
| 28.33 | 3.1499 | 2.2 | (2,-2,3) |
| 28.78 | 3.1016 | 2.5 | (0,0,5) |
| 31.30 | 2.8578 | 86.9 | (0,4,-2) |
| 31.83 | 2.8110 | 1.0 | (0,4,-1) |
| 32.19 | 2.7812 | 64.9 | (2,-2,-4) |
能量属性
形成能/原子
-2.39724
eV/atom
能量/原子
-7.44974
eV/atom
凸包距离
0.0313
eV/atom
未修正能量
-6.5831
eV/atom
体积/原子
13.66
ų
c/a 比
1.5721
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
155.7761
μB
磁有序
FM
磁性位点数
66
磁化强度/体积
0.079210
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
1.2258
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.1910
J/mol·K
Ω 参数
5.0163
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.446%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0601
越小混合越稳定
VEC
4.417
价电子浓度，影响相稳定性
混合焓 ΔH_mix
1.348
kJ/mol 且负值为放热混合
熵归一化
0.7616
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-1076199
参考引用
The crystal structure and related material properties of Sr5Ca3MnFe7O20 were obtained from the Materials Project database (MP-ID: mp-1076199, 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_Sr5Ca3MnFe7O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.09389032
_cell_length_b 11.43105700
_cell_length_c 17.44052686
_cell_angle_alpha 109.06424269
_cell_angle_beta 108.68177191
_cell_angle_gamma 90.00765633
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr5Ca3MnFe7O20
_chemical_formula_sum 'Sr20 Ca12 Mn4 Fe28 O80'
_cell_volume 1966.67246250
_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 0.30670600 0.06148900 0.60892200 1.0
Sr Sr1 1 0.30596900 0.55896400 0.60810100 1.0
Sr Sr2 1 0.80715200 0.06503600 0.60948800 1.0
Sr Sr3 1 0.80939000 0.56173800 0.61028300 1.0
Sr Sr4 1 0.19406000 0.43317800 0.38648500 1.0
Sr Sr5 1 0.19738100 0.43921300 0.89183100 1.0
Sr Sr6 1 0.69490800 0.43391900 0.38704200 1.0
Sr Sr7 1 0.69441400 0.93448700 0.38675400 1.0
Sr Sr8 1 0.69958000 0.93790300 0.89504400 1.0
Sr Sr9 1 0.05922400 0.29812200 0.61115500 1.0
Sr Sr10 1 0.05692500 0.79606200 0.60881500 1.0
Sr Sr11 1 0.55844400 0.30062100 0.61164100 1.0
Sr Sr12 1 0.55614200 0.79654300 0.60798500 1.0
Sr Sr13 1 0.44420600 0.20285600 0.38693300 1.0
Sr Sr14 1 0.44794600 0.20455300 0.89276400 1.0
Sr Sr15 1 0.44406400 0.70274500 0.38614600 1.0
Sr Sr16 1 0.44866600 0.70228600 0.89376700 1.0
Sr Sr17 1 0.94511200 0.20263200 0.38664800 1.0
Sr Sr18 1 0.94828800 0.20651000 0.89303200 1.0
Sr Sr19 1 0.94495300 0.70307300 0.38626200 1.0
Ca Ca20 1 0.30287100 0.06671300 0.10555100 1.0
Ca Ca21 1 0.30258100 0.56861100 0.10538700 1.0
Ca Ca22 1 0.80235800 0.06789000 0.10595100 1.0
Ca Ca23 1 0.80237500 0.56778500 0.10491200 1.0
Ca Ca24 1 0.19677700 0.93300800 0.39174900 1.0
Ca Ca25 1 0.20044900 0.93530800 0.89882400 1.0
Ca Ca26 1 0.70092800 0.43907600 0.89616300 1.0
Ca Ca27 1 0.05314100 0.28802100 0.10671000 1.0
Ca Ca28 1 0.05367700 0.78824700 0.10700300 1.0
Ca Ca29 1 0.55221700 0.28844500 0.10572300 1.0
Ca Ca30 1 0.55268800 0.78769700 0.10603900 1.0
Ca Ca31 1 0.95347700 0.71136600 0.89789200 1.0
Mn Mn32 1 0.11180600 0.60196400 0.75407700 1.0
Mn Mn33 1 0.61548500 0.59949200 0.75380500 1.0
Mn Mn34 1 0.36724100 0.40657700 0.75212600 1.0
Mn Mn35 1 0.35945000 0.90356800 0.75370300 1.0
Fe Fe36 1 0.00883600 0.00174300 0.00568700 1.0
Fe Fe37 1 0.00280400 0.99866600 0.49631700 1.0
Fe Fe38 1 0.00668800 0.50217300 0.00359900 1.0
Fe Fe39 1 0.00290900 0.49981100 0.49964500 1.0
Fe Fe40 1 0.50668600 0.00272000 0.00582600 1.0
Fe Fe41 1 0.50214500 0.99980200 0.49708800 1.0
Fe Fe42 1 0.50752200 0.50118800 0.00400800 1.0
Fe Fe43 1 0.50349500 0.49956500 0.49961500 1.0
Fe Fe44 1 0.25777800 0.25282000 0.00595500 1.0
Fe Fe45 1 0.25282000 0.24764200 0.49839600 1.0
Fe Fe46 1 0.25621200 0.75319300 0.00447900 1.0
Fe Fe47 1 0.25189000 0.74939100 0.49798300 1.0
Fe Fe48 1 0.75849100 0.25538600 0.00697400 1.0
Fe Fe49 1 0.75370100 0.24987300 0.49957600 1.0
Fe Fe50 1 0.75769900 0.75066700 0.00350300 1.0
Fe Fe51 1 0.75347200 0.74872400 0.49891900 1.0
Fe Fe52 1 0.10290800 0.08413800 0.24535200 1.0
Fe Fe53 1 0.11163300 0.08495400 0.75414400 1.0
Fe Fe54 1 0.10269600 0.58959000 0.24398800 1.0
Fe Fe55 1 0.60165200 0.08524100 0.24382600 1.0
Fe Fe56 1 0.61234700 0.09328700 0.75231100 1.0
Fe Fe57 1 0.60277400 0.58642400 0.24393300 1.0
Fe Fe58 1 0.35222600 0.40804100 0.24377700 1.0
Fe Fe59 1 0.35027200 0.90799900 0.24599700 1.0
Fe Fe60 1 0.85264100 0.40842200 0.24387700 1.0
Fe Fe61 1 0.85990200 0.41782400 0.75639900 1.0
Fe Fe62 1 0.85430900 0.90703200 0.24349700 1.0
Fe Fe63 1 0.86262000 0.90672600 0.75273000 1.0
O O64 1 0.12312900 0.11603700 0.48633700 1.0
O O65 1 0.12672400 0.11819300 0.99007400 1.0
O O66 1 0.12219900 0.62126200 0.48909500 1.0
O O67 1 0.12289400 0.62572500 0.99236000 1.0
O O68 1 0.62359700 0.12223200 0.49086000 1.0
O O69 1 0.62717200 0.12556600 0.99460000 1.0
O O70 1 0.62296700 0.62187200 0.49112200 1.0
O O71 1 0.62956900 0.62078300 0.99374200 1.0
O O72 1 0.13819700 0.38145500 0.01885900 1.0
O O73 1 0.12940600 0.37501700 0.50421300 1.0
O O74 1 0.13813400 0.88288200 0.01739800 1.0
O O75 1 0.13092400 0.87765500 0.50377400 1.0
O O76 1 0.63911500 0.38265200 0.01751300 1.0
O O77 1 0.63142200 0.37628500 0.50600100 1.0
O O78 1 0.63791700 0.88193800 0.01800700 1.0
O O79 1 0.63182200 0.87749100 0.50741900 1.0
O O80 1 0.36950900 0.11440200 0.48664100 1.0
O O81 1 0.37350100 0.11816200 0.99256600 1.0
O O82 1 0.37234200 0.62018200 0.49021600 1.0
O O83 1 0.37742500 0.62202900 0.99675200 1.0
O O84 1 0.87422300 0.11930100 0.49118900 1.0
O O85 1 0.87682500 0.11988300 0.99306100 1.0
O O86 1 0.87245300 0.61891600 0.48917400 1.0
O O87 1 0.87491300 0.61720400 0.98905300 1.0
O O88 1 0.38918900 0.38473100 0.01886700 1.0
O O89 1 0.38034900 0.37761300 0.50418700 1.0
O O90 1 0.38704100 0.88699000 0.01834000 1.0
O O91 1 0.37997900 0.87972000 0.50480700 1.0
O O92 1 0.88693000 0.38669600 0.01708600 1.0
O O93 1 0.88020100 0.37770300 0.50514200 1.0
O O94 1 0.88906400 0.88281000 0.01577100 1.0
O O95 1 0.88194200 0.87977200 0.50665600 1.0
O O96 1 0.09140200 0.10553500 0.14057700 1.0
O O97 1 0.08729700 0.09154400 0.64292500 1.0
O O98 1 0.08892100 0.60847200 0.13911900 1.0
O O99 1 0.07214600 0.58528100 0.63455900 1.0
O O100 1 0.58908700 0.10869400 0.14026500 1.0
O O101 1 0.58093800 0.09618800 0.63998400 1.0
O O102 1 0.59171600 0.60923800 0.14089200 1.0
O O103 1 0.57625300 0.58397000 0.63579700 1.0
O O104 1 0.43795300 0.40751100 0.35620000 1.0
O O105 1 0.44864600 0.41453100 0.86974600 1.0
O O106 1 0.44167600 0.90709400 0.35774000 1.0
O O107 1 0.44315300 0.91344500 0.86828700 1.0
O O108 1 0.93697800 0.40684000 0.35588100 1.0
O O109 1 0.94986700 0.40302700 0.86439300 1.0
O O110 1 0.94081500 0.90721700 0.35636300 1.0
O O111 1 0.94719200 0.89491900 0.86220800 1.0
O O112 1 0.33836000 0.28078300 0.14007000 1.0
O O113 1 0.32532000 0.29702600 0.63326400 1.0
O O114 1 0.33567800 0.78346200 0.14146600 1.0
O O115 1 0.32042200 0.80212900 0.63657400 1.0
O O116 1 0.84157200 0.28217200 0.14011100 1.0
O O117 1 0.83363500 0.30192300 0.64282300 1.0
O O118 1 0.84231200 0.78156700 0.13957900 1.0
O O119 1 0.83159300 0.79367700 0.63977500 1.0
O O120 1 0.18708100 0.20196100 0.35538100 1.0
O O121 1 0.19533000 0.20980000 0.86143700 1.0
O O122 1 0.18677800 0.70791200 0.35552600 1.0
O O123 1 0.19548600 0.71382100 0.87029300 1.0
O O124 1 0.68722700 0.19845600 0.35614000 1.0
O O125 1 0.69271500 0.21739000 0.86115400 1.0
O O126 1 0.68744300 0.70000700 0.35677500 1.0
O O127 1 0.69477800 0.70838700 0.86857100 1.0
O O128 1 0.42437700 0.05665900 0.23930600 1.0
O O129 1 0.44298100 0.05386500 0.75210500 1.0
O O130 1 0.42541600 0.55776600 0.23857800 1.0
O O131 1 0.44249800 0.56753600 0.75159200 1.0
O O132 1 0.92461700 0.05824400 0.23857800 1.0
O O133 1 0.93716800 0.05877700 0.75218000 1.0
O O134 1 0.92610700 0.55834700 0.23903100 1.0
O O135 1 0.92949400 0.57486500 0.76056800 1.0
O O136 1 0.17587000 0.43436500 0.23978300 1.0
O O137 1 0.19308000 0.44938700 0.75286600 1.0
O O138 1 0.17474700 0.92991600 0.24726900 1.0
O O139 1 0.18219800 0.93131100 0.76001500 1.0
O O140 1 0.67558000 0.43119900 0.23901300 1.0
O O141 1 0.68967200 0.43930200 0.75987000 1.0
O O142 1 0.67703300 0.93105400 0.23915700 1.0
O O143 1 0.69013400 0.94152800 0.75322100 1.0
