Sr7CaMn2(Fe3O10)2
高熵材料 HEAMP-ID: mp-1076092 · 空间群: P1 (#1)
基础信息
化学式
Sr7CaMn2(Fe3O10)2
MP-ID
mp-1076092
元素数
5
位点数
144
密度
4.6903
g/cm³
体积
2,008.60
ų
晶胞参数 a
11.1741
Å
晶胞参数 b
11.3985
Å
晶胞参数 c
17.6879
Å
α 角
108.82
°
β 角
108.61
°
γ 角
89.78
°
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 | 15.7703 | 3.8 | (0,0,1) |
| 11.22 | 7.8851 | 36.7 | (0,0,2) |
| 16.53 | 5.3616 | 1.9 | (0,2,0) |
| 16.54 | 5.3582 | 3.9 | (0,2,-2) |
| 22.24 | 3.9972 | 3.2 | (2,2,-2) |
| 22.33 | 3.9822 | 3.0 | (2,-2,0) |
| 23.01 | 3.8659 | 6.4 | (0,2,2) |
| 23.03 | 3.8622 | 8.4 | (0,2,-4) |
| 24.97 | 3.5666 | 1.4 | (2,2,-4) |
| 24.99 | 3.5639 | 4.1 | (2,2,0) |
| 25.03 | 3.5579 | 1.5 | (2,-2,-2) |
| 25.08 | 3.5513 | 3.9 | (2,-2,2) |
| 31.39 | 2.8496 | 90.2 | (0,4,-2) |
| 31.87 | 2.8082 | 66.8 | (2,2,-6) |
| 31.90 | 2.8056 | 65.3 | (2,2,2) |
| 31.91 | 2.8049 | 66.6 | (2,-2,-4) |
| 31.98 | 2.7985 | 64.8 | (2,-2,4) |
| 32.04 | 2.7935 | 100.0 | (4,0,-2) |
| 32.43 | 2.7608 | 4.7 | (0,2,4) |
| 32.46 | 2.7585 | 3.2 | (0,2,-6) |
| 34.11 | 2.6284 | 4.7 | (0,0,6) |
| 35.77 | 2.5100 | 1.2 | (2,4,-4) |
| 35.78 | 2.5099 | 1.7 | (2,4,-2) |
| 35.87 | 2.5033 | 2.2 | (2,-4,0) |
能量属性
形成能/原子
-2.40139
eV/atom
能量/原子
-7.45572
eV/atom
凸包距离
0.0311
eV/atom
未修正能量
-6.6054
eV/atom
体积/原子
13.95
ų
c/a 比
1.5829
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
151.6880
μB
磁有序
FM
磁性位点数
54
磁化强度/体积
0.075520
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
16.1126
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.616%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0702
越小混合越稳定
VEC
4.389
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.405
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-1076092
参考引用
The crystal structure and related material properties of Sr7CaMn2(Fe3O10)2 were obtained from the Materials Project database (MP-ID: mp-1076092, 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_Sr7CaMn2(Fe3O10)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.17406360
_cell_length_b 11.39844789
_cell_length_c 17.68784555
_cell_angle_alpha 108.81592443
_cell_angle_beta 108.60787218
_cell_angle_gamma 89.78456947
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr7CaMn2(Fe3O10)2
_chemical_formula_sum 'Sr28 Ca4 Mn8 Fe24 O80'
_cell_volume 2008.59622424
_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 0.30721000 0.05981200 0.60862700 1.0
Sr Sr1 1 0.30704400 0.55928700 0.60793100 1.0
Sr Sr2 1 0.80621700 0.06107900 0.60868700 1.0
Sr Sr3 1 0.80596600 0.56462800 0.10941300 1.0
Sr Sr4 1 0.80722800 0.55948300 0.60817700 1.0
Sr Sr5 1 0.19600900 0.43510100 0.38972100 1.0
Sr Sr6 1 0.19899900 0.44109100 0.89280100 1.0
Sr Sr7 1 0.19633300 0.93704300 0.38930000 1.0
Sr Sr8 1 0.19908600 0.94081800 0.89311700 1.0
Sr Sr9 1 0.69657600 0.43636100 0.39052200 1.0
Sr Sr10 1 0.69983900 0.44062800 0.89205900 1.0
Sr Sr11 1 0.69827400 0.93802000 0.39090100 1.0
Sr Sr12 1 0.70038100 0.93876300 0.89390000 1.0
Sr Sr13 1 0.05720000 0.29479200 0.11032100 1.0
Sr Sr14 1 0.05703600 0.29824200 0.60788600 1.0
Sr Sr15 1 0.05697600 0.79855100 0.60820700 1.0
Sr Sr16 1 0.55615300 0.29492000 0.10986400 1.0
Sr Sr17 1 0.55784100 0.29846500 0.60855100 1.0
Sr Sr18 1 0.55626300 0.79711000 0.10947200 1.0
Sr Sr19 1 0.55641100 0.79611400 0.60716500 1.0
Sr Sr20 1 0.44535300 0.20040600 0.38729900 1.0
Sr Sr21 1 0.44835200 0.20106700 0.89201800 1.0
Sr Sr22 1 0.44538100 0.70306100 0.38932400 1.0
Sr Sr23 1 0.44898600 0.70222700 0.89287900 1.0
Sr Sr24 1 0.94600000 0.20235500 0.38857800 1.0
Sr Sr25 1 0.94837500 0.20227600 0.89252300 1.0
Sr Sr26 1 0.94630700 0.70400200 0.38980100 1.0
Sr Sr27 1 0.95010900 0.70266200 0.89325000 1.0
Ca Ca28 1 0.30302600 0.06439600 0.10624800 1.0
Ca Ca29 1 0.30223400 0.56566100 0.10414800 1.0
Ca Ca30 1 0.80334700 0.06575500 0.10570700 1.0
Ca Ca31 1 0.05565800 0.78932000 0.10608100 1.0
Mn Mn32 1 0.11242400 0.09591300 0.75069400 1.0
Mn Mn33 1 0.11148600 0.59730300 0.75069200 1.0
Mn Mn34 1 0.61187700 0.59765100 0.75073100 1.0
Mn Mn35 1 0.36122400 0.40399800 0.75055400 1.0
Mn Mn36 1 0.35450600 0.90128600 0.24644100 1.0
Mn Mn37 1 0.36142400 0.90064000 0.75063800 1.0
Mn Mn38 1 0.86218700 0.40397200 0.75068600 1.0
Mn Mn39 1 0.86130200 0.90458900 0.75075200 1.0
Fe Fe40 1 0.00719400 0.00177500 0.00536600 1.0
Fe Fe41 1 0.00437600 0.00064300 0.50022800 1.0
Fe Fe42 1 0.00656800 0.50205300 0.00301600 1.0
Fe Fe43 1 0.00393000 0.49999500 0.49983700 1.0
Fe Fe44 1 0.50617500 0.00174200 0.00320800 1.0
Fe Fe45 1 0.50331500 0.00118400 0.49899300 1.0
Fe Fe46 1 0.50455400 0.50107900 0.00201400 1.0
Fe Fe47 1 0.50372800 0.49935400 0.49957600 1.0
Fe Fe48 1 0.25540400 0.25126400 0.00256200 1.0
Fe Fe49 1 0.25410000 0.24958900 0.50023100 1.0
Fe Fe50 1 0.25511100 0.75300600 0.00376900 1.0
Fe Fe51 1 0.25398900 0.75012700 0.49998900 1.0
Fe Fe52 1 0.75558300 0.25082600 0.00181400 1.0
Fe Fe53 1 0.75382700 0.25001900 0.49987600 1.0
Fe Fe54 1 0.75749200 0.75285900 0.00417800 1.0
Fe Fe55 1 0.75356900 0.75022500 0.50005400 1.0
Fe Fe56 1 0.10428600 0.08292300 0.24584300 1.0
Fe Fe57 1 0.10892900 0.59267700 0.24912300 1.0
Fe Fe58 1 0.60654000 0.08922900 0.24762400 1.0
Fe Fe59 1 0.61043100 0.08844500 0.75040500 1.0
Fe Fe60 1 0.60352900 0.59016400 0.24801800 1.0
Fe Fe61 1 0.35635700 0.40939500 0.24748900 1.0
Fe Fe62 1 0.85734700 0.40739000 0.24929600 1.0
Fe Fe63 1 0.85777900 0.91133100 0.24772000 1.0
O O64 1 0.12368500 0.12190700 0.49147600 1.0
O O65 1 0.12709200 0.12263800 0.99499300 1.0
O O66 1 0.12349800 0.62151800 0.49122500 1.0
O O67 1 0.12656500 0.62393000 0.99572400 1.0
O O68 1 0.62396400 0.12253600 0.49133600 1.0
O O69 1 0.62704400 0.12259800 0.99336300 1.0
O O70 1 0.62328000 0.62201500 0.49140000 1.0
O O71 1 0.62508700 0.62396300 0.99366600 1.0
O O72 1 0.13740300 0.38322300 0.01356400 1.0
O O73 1 0.13155700 0.37674700 0.50610700 1.0
O O74 1 0.13454700 0.88060200 0.01356400 1.0
O O75 1 0.13141900 0.87711900 0.50621400 1.0
O O76 1 0.63219500 0.37730300 0.00849700 1.0
O O77 1 0.63136500 0.37734200 0.50627600 1.0
O O78 1 0.63670700 0.88209200 0.01166700 1.0
O O79 1 0.63019600 0.87775600 0.50577600 1.0
O O80 1 0.37435200 0.12134600 0.49318300 1.0
O O81 1 0.37597600 0.12125800 0.99521000 1.0
O O82 1 0.37360400 0.61964000 0.49096100 1.0
O O83 1 0.37475600 0.62118300 0.99581800 1.0
O O84 1 0.87381000 0.12010800 0.49129200 1.0
O O85 1 0.87486600 0.11999300 0.99476900 1.0
O O86 1 0.87334800 0.62011000 0.49131100 1.0
O O87 1 0.87836800 0.62335900 0.99530900 1.0
O O88 1 0.38215100 0.38450200 0.01270300 1.0
O O89 1 0.38062300 0.37845100 0.50503600 1.0
O O90 1 0.38225600 0.88459400 0.01178100 1.0
O O91 1 0.38286600 0.88044400 0.50765800 1.0
O O92 1 0.88427800 0.38149700 0.01092700 1.0
O O93 1 0.88138000 0.37913900 0.50608600 1.0
O O94 1 0.88655300 0.88349600 0.01479900 1.0
O O95 1 0.88097000 0.87912700 0.50583800 1.0
O O96 1 0.08861000 0.09659400 0.13991800 1.0
O O97 1 0.07569600 0.08588500 0.63540800 1.0
O O98 1 0.08633200 0.60370100 0.14118600 1.0
O O99 1 0.07540900 0.58581700 0.63572100 1.0
O O100 1 0.58917400 0.09498100 0.13933200 1.0
O O101 1 0.58398000 0.09534400 0.64067100 1.0
O O102 1 0.58371000 0.59663400 0.13980500 1.0
O O103 1 0.57516600 0.58559300 0.63557800 1.0
O O104 1 0.44144600 0.40632000 0.35763000 1.0
O O105 1 0.43917600 0.41439500 0.86572700 1.0
O O106 1 0.43508700 0.91728700 0.36176200 1.0
O O107 1 0.44034100 0.91363600 0.86602900 1.0
O O108 1 0.94085300 0.40457300 0.35931700 1.0
O O109 1 0.94201300 0.41492900 0.86594800 1.0
O O110 1 0.94125000 0.90700800 0.35786900 1.0
O O111 1 0.93963200 0.91408700 0.86565200 1.0
O O112 1 0.33276400 0.28401400 0.14200600 1.0
O O113 1 0.32533100 0.30027000 0.63585600 1.0
O O114 1 0.32564900 0.79004000 0.13607400 1.0
O O115 1 0.32482400 0.79866900 0.63525700 1.0
O O116 1 0.83160300 0.28706700 0.14107900 1.0
O O117 1 0.82661900 0.30052800 0.63584400 1.0
O O118 1 0.83494000 0.79269200 0.14016100 1.0
O O119 1 0.82444100 0.80048000 0.63574900 1.0
O O120 1 0.18870400 0.19773500 0.35604000 1.0
O O121 1 0.19093200 0.20207200 0.86640200 1.0
O O122 1 0.19194600 0.70507200 0.35949600 1.0
O O123 1 0.19000800 0.70111900 0.86590300 1.0
O O124 1 0.68791000 0.20313500 0.35794300 1.0
O O125 1 0.69438300 0.20543200 0.86046300 1.0
O O126 1 0.68594500 0.70399600 0.35791500 1.0
O O127 1 0.69161600 0.70166900 0.86572600 1.0
O O128 1 0.43290300 0.05208300 0.24047300 1.0
O O129 1 0.44169500 0.05956800 0.75062400 1.0
O O130 1 0.42642700 0.56056600 0.24083900 1.0
O O131 1 0.44199400 0.56222900 0.75087200 1.0
O O132 1 0.92762900 0.06221800 0.24154100 1.0
O O133 1 0.94004600 0.05974200 0.75073900 1.0
O O134 1 0.93750100 0.55732000 0.24854400 1.0
O O135 1 0.94215900 0.56238700 0.75079400 1.0
O O136 1 0.18589900 0.44056900 0.24923700 1.0
O O137 1 0.19166300 0.43878900 0.75046300 1.0
O O138 1 0.17306700 0.92553200 0.24183200 1.0
O O139 1 0.19034800 0.93651500 0.75073500 1.0
O O140 1 0.68575300 0.44062300 0.24959600 1.0
O O141 1 0.69301300 0.44075800 0.75052600 1.0
O O142 1 0.68622800 0.93871900 0.24973400 1.0
O O143 1 0.68371400 0.93392800 0.75055900 1.0
