Sr5Ca3Mn6(FeO10)2
高熵材料 HEAMP-ID: mp-1076601 · 空间群: P1 (#1)
基础信息
化学式
Sr5Ca3Mn6(FeO10)2
MP-ID
mp-1076601
元素数
5
位点数
144
密度
4.4643
g/cm³
体积
1,963.42
ų
晶胞参数 a
11.0436
Å
晶胞参数 b
11.1343
Å
晶胞参数 c
17.7977
Å
α 角
108.16
°
β 角
108.24
°
γ 角
89.99
°
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 |
|---|---|---|---|
| 5.53 | 15.9676 | 20.0 | (0,0,1) |
| 11.08 | 7.9838 | 39.2 | (0,0,2) |
| 11.29 | 7.8400 | 1.3 | (1,-1,0) |
| 15.87 | 5.5853 | 1.1 | (1,-1,2) |
| 16.66 | 5.3225 | 2.3 | (0,0,3) |
| 16.86 | 5.2590 | 3.1 | (0,2,0) |
| 16.87 | 5.2546 | 5.4 | (0,2,-2) |
| 22.68 | 3.9209 | 1.7 | (2,2,-2) |
| 22.68 | 3.9200 | 1.7 | (2,-2,0) |
| 23.10 | 3.8497 | 4.8 | (0,2,2) |
| 23.13 | 3.8446 | 6.8 | (0,2,-4) |
| 23.35 | 3.8097 | 2.1 | (2,-2,-1) |
| 23.36 | 3.8088 | 2.1 | (2,2,-3) |
| 23.37 | 3.8067 | 2.4 | (2,2,-1) |
| 23.38 | 3.8043 | 2.5 | (2,-2,1) |
| 25.28 | 3.5230 | 1.0 | (2,-2,-2) |
| 25.32 | 3.5177 | 4.0 | (2,2,0) |
| 25.34 | 3.5145 | 4.2 | (2,-2,2) |
| 27.94 | 3.1935 | 2.9 | (0,0,5) |
| 28.23 | 3.1610 | 1.6 | (2,-2,-3) |
| 28.25 | 3.1586 | 1.6 | (2,2,-5) |
| 28.29 | 3.1550 | 2.3 | (2,2,1) |
| 28.32 | 3.1517 | 2.3 | (2,-2,3) |
| 31.95 | 2.8012 | 65.4 | (2,-2,-4) |
能量属性
形成能/原子
-2.49393
eV/atom
能量/原子
-7.64255
eV/atom
凸包距离
0.0570
eV/atom
未修正能量
-6.8576
eV/atom
体积/原子
13.63
ų
c/a 比
1.6116
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
135.6973
μB
磁有序
FM
磁性位点数
32
磁化强度/体积
0.069110
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
9.6414
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.424%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0896
越小混合越稳定
VEC
4.278
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.681
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-1076601
参考引用
The crystal structure and related material properties of Sr5Ca3Mn6(FeO10)2 were obtained from the Materials Project database (MP-ID: mp-1076601, 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_Sr5Ca3Mn6(FeO10)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.04363607
_cell_length_b 11.13427458
_cell_length_c 17.79772386
_cell_angle_alpha 108.16049836
_cell_angle_beta 108.24166930
_cell_angle_gamma 89.98782774
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr5Ca3Mn6(FeO10)2
_chemical_formula_sum 'Sr20 Ca12 Mn24 Fe8 O80'
_cell_volume 1963.41753093
_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 0.30867100 0.05701100 0.60929100 1.0
Sr Sr1 1 0.30878600 0.55812000 0.60956700 1.0
Sr Sr2 1 0.80886500 0.05818500 0.60984600 1.0
Sr Sr3 1 0.81056600 0.55829200 0.61140900 1.0
Sr Sr4 1 0.19627400 0.43974000 0.38614300 1.0
Sr Sr5 1 0.20034000 0.44356300 0.89391000 1.0
Sr Sr6 1 0.69775100 0.44110100 0.38677900 1.0
Sr Sr7 1 0.69811800 0.94094500 0.38655000 1.0
Sr Sr8 1 0.70052000 0.94246100 0.89336800 1.0
Sr Sr9 1 0.06043000 0.30229200 0.61055700 1.0
Sr Sr10 1 0.05989800 0.80243400 0.61086800 1.0
Sr Sr11 1 0.55994500 0.30352000 0.61093500 1.0
Sr Sr12 1 0.56001800 0.80215200 0.61083300 1.0
Sr Sr13 1 0.44742700 0.19699100 0.38684200 1.0
Sr Sr14 1 0.45299000 0.20205000 0.89372700 1.0
Sr Sr15 1 0.44716200 0.69643100 0.38669200 1.0
Sr Sr16 1 0.45085400 0.70166800 0.89409300 1.0
Sr Sr17 1 0.94684900 0.19506000 0.38595400 1.0
Sr Sr18 1 0.94896600 0.20115200 0.89312900 1.0
Sr Sr19 1 0.94723500 0.69728100 0.38621700 1.0
Ca Ca20 1 0.30382900 0.06090600 0.10467700 1.0
Ca Ca21 1 0.30311100 0.56461400 0.10463100 1.0
Ca Ca22 1 0.80384700 0.06200600 0.10383200 1.0
Ca Ca23 1 0.80431100 0.56263100 0.10378300 1.0
Ca Ca24 1 0.19914600 0.93917900 0.39217000 1.0
Ca Ca25 1 0.20297100 0.93884300 0.89824500 1.0
Ca Ca26 1 0.70458100 0.44117800 0.89868700 1.0
Ca Ca27 1 0.05378100 0.29146500 0.10529900 1.0
Ca Ca28 1 0.05634300 0.79273300 0.10634400 1.0
Ca Ca29 1 0.55508000 0.29122400 0.10434900 1.0
Ca Ca30 1 0.55549900 0.79194100 0.10456100 1.0
Ca Ca31 1 0.95454800 0.70930700 0.89943700 1.0
Mn Mn32 1 0.00273600 0.99895800 0.49752400 1.0
Mn Mn33 1 0.00223400 0.49949600 0.49851600 1.0
Mn Mn34 1 0.50303100 0.49943400 0.49881300 1.0
Mn Mn35 1 0.25700600 0.25112400 0.00378800 1.0
Mn Mn36 1 0.25153800 0.24762600 0.49676400 1.0
Mn Mn37 1 0.25183700 0.74871800 0.49779000 1.0
Mn Mn38 1 0.75296400 0.24994600 0.49874500 1.0
Mn Mn39 1 0.75312800 0.74907400 0.49903600 1.0
Mn Mn40 1 0.10544000 0.08936700 0.24379600 1.0
Mn Mn41 1 0.11534000 0.09486200 0.75678500 1.0
Mn Mn42 1 0.10460900 0.59672900 0.24205800 1.0
Mn Mn43 1 0.11103000 0.60428100 0.75646100 1.0
Mn Mn44 1 0.60359600 0.08998600 0.24248800 1.0
Mn Mn45 1 0.61489600 0.10268700 0.75210000 1.0
Mn Mn46 1 0.60477800 0.59154100 0.24223000 1.0
Mn Mn47 1 0.61702200 0.59707900 0.75606100 1.0
Mn Mn48 1 0.35250800 0.40236000 0.24087900 1.0
Mn Mn49 1 0.36572900 0.40576900 0.75408100 1.0
Mn Mn50 1 0.35238400 0.90185700 0.24654600 1.0
Mn Mn51 1 0.36148000 0.90597900 0.75586700 1.0
Mn Mn52 1 0.85548200 0.40159500 0.24260900 1.0
Mn Mn53 1 0.86142800 0.41108200 0.75841000 1.0
Mn Mn54 1 0.85758900 0.89936100 0.24199800 1.0
Mn Mn55 1 0.86850900 0.90110400 0.75481000 1.0
Fe Fe56 1 0.00848000 0.00101500 0.00372900 1.0
Fe Fe57 1 0.00683000 0.50176400 0.00286500 1.0
Fe Fe58 1 0.50691700 0.00177900 0.00441900 1.0
Fe Fe59 1 0.50206600 0.99956900 0.49784000 1.0
Fe Fe60 1 0.50799900 0.50173900 0.00461500 1.0
Fe Fe61 1 0.25683200 0.75350200 0.00471700 1.0
Fe Fe62 1 0.75837400 0.25351600 0.00509000 1.0
Fe Fe63 1 0.75852800 0.75093700 0.00307300 1.0
O O64 1 0.12517000 0.11847700 0.49180300 1.0
O O65 1 0.13095800 0.12301000 0.99473800 1.0
O O66 1 0.12569400 0.62386500 0.49470000 1.0
O O67 1 0.12439600 0.62572400 0.99354400 1.0
O O68 1 0.62604600 0.12491700 0.49658100 1.0
O O69 1 0.62783600 0.12514700 0.99764100 1.0
O O70 1 0.62429400 0.62297600 0.49531100 1.0
O O71 1 0.62947200 0.61985400 0.99384900 1.0
O O72 1 0.13890300 0.37885900 0.01555800 1.0
O O73 1 0.12913300 0.37361200 0.50180700 1.0
O O74 1 0.13677200 0.88104500 0.01309800 1.0
O O75 1 0.12827300 0.87578200 0.49888500 1.0
O O76 1 0.63627600 0.38103600 0.01456400 1.0
O O77 1 0.62756700 0.37528500 0.50046000 1.0
O O78 1 0.63647200 0.87977500 0.01554000 1.0
O O79 1 0.62822800 0.87461800 0.50093700 1.0
O O80 1 0.37088500 0.11887500 0.49141600 1.0
O O81 1 0.37282500 0.12104900 0.99467800 1.0
O O82 1 0.37530600 0.62202400 0.49530300 1.0
O O83 1 0.37817900 0.62317600 0.99891400 1.0
O O84 1 0.87669800 0.12307800 0.49691500 1.0
O O85 1 0.87946200 0.12202900 0.99628200 1.0
O O86 1 0.87418600 0.62367200 0.49518100 1.0
O O87 1 0.87549000 0.61888400 0.98990600 1.0
O O88 1 0.38522700 0.38123100 0.01461300 1.0
O O89 1 0.37904900 0.37588900 0.50122900 1.0
O O90 1 0.38571700 0.88523400 0.01528500 1.0
O O91 1 0.37561700 0.87542100 0.49905800 1.0
O O92 1 0.88571500 0.38533300 0.01403100 1.0
O O93 1 0.87716700 0.37477400 0.50087600 1.0
O O94 1 0.88876400 0.88235200 0.01425900 1.0
O O95 1 0.87835100 0.87689200 0.50099700 1.0
O O96 1 0.08878100 0.09263300 0.13501900 1.0
O O97 1 0.08216000 0.07932100 0.64314800 1.0
O O98 1 0.08308200 0.59533300 0.13222900 1.0
O O99 1 0.07105100 0.58136100 0.64132300 1.0
O O100 1 0.58018700 0.09600000 0.13374900 1.0
O O101 1 0.57157300 0.07777200 0.63359800 1.0
O O102 1 0.58326500 0.59542100 0.13344800 1.0
O O103 1 0.58098500 0.57802600 0.64176100 1.0
O O104 1 0.42993200 0.42064700 0.35432200 1.0
O O105 1 0.44474500 0.41881800 0.86913200 1.0
O O106 1 0.43670500 0.92503100 0.36246500 1.0
O O107 1 0.44460400 0.91970500 0.87097300 1.0
O O108 1 0.93131500 0.42261700 0.35696600 1.0
O O109 1 0.94666800 0.41400200 0.86998600 1.0
O O110 1 0.93422900 0.92252600 0.35674100 1.0
O O111 1 0.95026000 0.91146500 0.87021300 1.0
O O112 1 0.32996300 0.28810400 0.13130700 1.0
O O113 1 0.32644400 0.30718600 0.64021600 1.0
O O114 1 0.32553900 0.79161600 0.13665700 1.0
O O115 1 0.32221300 0.80970400 0.64115700 1.0
O O116 1 0.83586700 0.28836900 0.13419000 1.0
O O117 1 0.82609600 0.31639700 0.64385000 1.0
O O118 1 0.83669700 0.78614300 0.13339400 1.0
O O119 1 0.82611900 0.80749300 0.63959400 1.0
O O120 1 0.18077700 0.18905900 0.35693700 1.0
O O121 1 0.19410600 0.20533400 0.87154300 1.0
O O122 1 0.18130100 0.69303100 0.35619600 1.0
O O123 1 0.19609100 0.70960000 0.87012100 1.0
O O124 1 0.68071500 0.18324200 0.35663900 1.0
O O125 1 0.69167000 0.20878000 0.86803200 1.0
O O126 1 0.68113700 0.68514100 0.35640500 1.0
O O127 1 0.69719400 0.70513900 0.86847900 1.0
O O128 1 0.42655000 0.06203700 0.23866000 1.0
O O129 1 0.43919700 0.06520600 0.75317000 1.0
O O130 1 0.42731600 0.56500500 0.23722600 1.0
O O131 1 0.44253400 0.56971800 0.75328300 1.0
O O132 1 0.92784800 0.06458300 0.23700900 1.0
O O133 1 0.94025800 0.06762200 0.75303600 1.0
O O134 1 0.92882200 0.56471200 0.23758500 1.0
O O135 1 0.93873400 0.57927900 0.76297000 1.0
O O136 1 0.17764400 0.42645800 0.23817900 1.0
O O137 1 0.19268300 0.44173500 0.75434000 1.0
O O138 1 0.17667600 0.92006500 0.24695800 1.0
O O139 1 0.18691200 0.92917100 0.76182200 1.0
O O140 1 0.67797700 0.42333900 0.23742900 1.0
O O141 1 0.68753800 0.42870500 0.76169800 1.0
O O142 1 0.68004700 0.92325300 0.23742400 1.0
O O143 1 0.69463000 0.93989200 0.75423200 1.0
