Sr2Ca6Mn5Fe3O20
高熵材料 HEAMP-ID: mp-1076862 · 空间群: P1 (#1)
基础信息
化学式
Sr2Ca6Mn5Fe3O20
MP-ID
mp-1076862
元素数
5
位点数
144
密度
4.1179
g/cm³
体积
1,900.01
ų
晶胞参数 a
10.9576
Å
晶胞参数 b
11.1433
Å
晶胞参数 c
17.4030
Å
α 角
108.64
°
β 角
108.28
°
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 |
|---|---|---|---|
| 5.68 | 15.5606 | 10.8 | (0,0,1) |
| 8.43 | 10.4933 | 2.0 | (0,1,0) |
| 8.56 | 10.3314 | 2.3 | (1,0,-1) |
| 11.37 | 7.7803 | 39.2 | (0,0,2) |
| 12.67 | 6.9866 | 1.3 | (1,1,0) |
| 12.68 | 6.9788 | 1.3 | (1,1,-2) |
| 16.06 | 5.5171 | 2.8 | (1,1,1) |
| 16.09 | 5.5094 | 2.7 | (1,1,-3) |
| 16.90 | 5.2466 | 2.3 | (0,2,0) |
| 16.91 | 5.2445 | 5.3 | (0,2,-2) |
| 17.10 | 5.1869 | 1.4 | (0,0,3) |
| 22.76 | 3.9068 | 4.8 | (2,2,-2) |
| 22.76 | 3.9063 | 4.9 | (2,-2,0) |
| 22.86 | 3.8902 | 6.0 | (0,0,4) |
| 23.42 | 3.7977 | 6.1 | (0,2,2) |
| 23.44 | 3.7952 | 8.7 | (0,2,-4) |
| 25.50 | 3.4933 | 1.1 | (2,2,0) |
| 25.51 | 3.4916 | 1.1 | (2,-2,2) |
| 25.52 | 3.4903 | 3.1 | (2,-2,-2) |
| 25.53 | 3.4894 | 3.1 | (2,2,-4) |
| 28.59 | 3.1227 | 1.3 | (2,2,1) |
| 28.60 | 3.1211 | 1.4 | (2,-2,3) |
| 28.61 | 3.1196 | 1.1 | (2,-2,-3) |
| 28.62 | 3.1185 | 1.1 | (2,2,-5) |
能量属性
形成能/原子
-2.45935
eV/atom
能量/原子
-7.61485
eV/atom
凸包距离
0.0940
eV/atom
未修正能量
-6.8135
eV/atom
体积/原子
13.19
ų
c/a 比
1.5882
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
136.8268
μB
磁有序
FM
磁性位点数
32
磁化强度/体积
0.072010
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
4.1179
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.164%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0780
越小混合越稳定
VEC
4.306
价电子浓度，影响相稳定性
混合焓 ΔH_mix
1.628
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-1076862
参考引用
The crystal structure and related material properties of Sr2Ca6Mn5Fe3O20 were obtained from the Materials Project database (MP-ID: mp-1076862, 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_Sr2Ca6Mn5Fe3O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.95755445
_cell_length_b 11.14333167
_cell_length_c 17.40297028
_cell_angle_alpha 108.63929285
_cell_angle_beta 108.28164558
_cell_angle_gamma 89.99242710
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Ca6Mn5Fe3O20
_chemical_formula_sum 'Sr8 Ca24 Mn20 Fe12 O80'
_cell_volume 1900.00530788
_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 0.30927100 0.56046800 0.61025800 1.0
Sr Sr1 1 0.80827400 0.05883600 0.61071900 1.0
Sr Sr2 1 0.19974200 0.44157600 0.89257700 1.0
Sr Sr3 1 0.05923200 0.29890100 0.60935700 1.0
Sr Sr4 1 0.05829000 0.80168100 0.61053200 1.0
Sr Sr5 1 0.55936400 0.30093100 0.61071200 1.0
Sr Sr6 1 0.44888400 0.19957200 0.89044700 1.0
Sr Sr7 1 0.94642200 0.19828100 0.38531300 1.0
Ca Ca8 1 0.30469400 0.06452900 0.10812100 1.0
Ca Ca9 1 0.30604300 0.05947900 0.60409100 1.0
Ca Ca10 1 0.30685600 0.56596100 0.10951600 1.0
Ca Ca11 1 0.80526700 0.06203900 0.10546500 1.0
Ca Ca12 1 0.80657100 0.56304400 0.10765900 1.0
Ca Ca13 1 0.80717200 0.56135600 0.60618600 1.0
Ca Ca14 1 0.19913200 0.43654600 0.39058400 1.0
Ca Ca15 1 0.19850000 0.93502900 0.39091200 1.0
Ca Ca16 1 0.20026400 0.93787700 0.89639300 1.0
Ca Ca17 1 0.69509900 0.43633500 0.39123800 1.0
Ca Ca18 1 0.70103400 0.43804100 0.89561500 1.0
Ca Ca19 1 0.69809500 0.93526000 0.39106700 1.0
Ca Ca20 1 0.70066500 0.93824800 0.89353800 1.0
Ca Ca21 1 0.05783900 0.29537600 0.10929900 1.0
Ca Ca22 1 0.05632300 0.79333700 0.10727100 1.0
Ca Ca23 1 0.55587400 0.29385600 0.10856400 1.0
Ca Ca24 1 0.55652300 0.79445100 0.10843600 1.0
Ca Ca25 1 0.55802900 0.79461000 0.60602400 1.0
Ca Ca26 1 0.44981800 0.20623400 0.39062000 1.0
Ca Ca27 1 0.44863500 0.70589700 0.39192700 1.0
Ca Ca28 1 0.45157800 0.70787400 0.89595800 1.0
Ca Ca29 1 0.95144800 0.20522600 0.89506300 1.0
Ca Ca30 1 0.94725400 0.70471500 0.39000900 1.0
Ca Ca31 1 0.94886700 0.70755500 0.89445200 1.0
Mn Mn32 1 0.00495100 0.99934100 0.49835100 1.0
Mn Mn33 1 0.00225600 0.49950800 0.49625200 1.0
Mn Mn34 1 0.25650200 0.25093300 0.00288800 1.0
Mn Mn35 1 0.25338000 0.24792400 0.49561200 1.0
Mn Mn36 1 0.11244300 0.09331700 0.24695300 1.0
Mn Mn37 1 0.11361200 0.09508000 0.75545800 1.0
Mn Mn38 1 0.10969300 0.59840400 0.24941800 1.0
Mn Mn39 1 0.10925800 0.60235700 0.75139900 1.0
Mn Mn40 1 0.60656300 0.09627700 0.24940200 1.0
Mn Mn41 1 0.60991500 0.09440300 0.74926200 1.0
Mn Mn42 1 0.60748600 0.59757400 0.24928800 1.0
Mn Mn43 1 0.61612700 0.60541400 0.75351700 1.0
Mn Mn44 1 0.35921400 0.40349900 0.24830600 1.0
Mn Mn45 1 0.36697200 0.40490500 0.75185800 1.0
Mn Mn46 1 0.35816800 0.90100800 0.24963000 1.0
Mn Mn47 1 0.36356600 0.90102000 0.75095400 1.0
Mn Mn48 1 0.85758100 0.40668700 0.24813900 1.0
Mn Mn49 1 0.86009200 0.40644300 0.75288100 1.0
Mn Mn50 1 0.85866300 0.89847000 0.24695400 1.0
Mn Mn51 1 0.85912100 0.89831600 0.75243900 1.0
Fe Fe52 1 0.00719300 0.00256400 0.00228800 1.0
Fe Fe53 1 0.00595700 0.50037700 0.00199000 1.0
Fe Fe54 1 0.50638500 0.00082100 0.00254800 1.0
Fe Fe55 1 0.50248200 0.99839900 0.49677900 1.0
Fe Fe56 1 0.50693200 0.50097500 0.00269600 1.0
Fe Fe57 1 0.50304500 0.49719200 0.49490100 1.0
Fe Fe58 1 0.25610000 0.75246500 0.00215000 1.0
Fe Fe59 1 0.25298800 0.74885700 0.49721300 1.0
Fe Fe60 1 0.75669500 0.25042300 0.00163700 1.0
Fe Fe61 1 0.75306800 0.24951100 0.49757700 1.0
Fe Fe62 1 0.75612200 0.75033000 0.00082500 1.0
Fe Fe63 1 0.75262400 0.74737200 0.49639000 1.0
O O64 1 0.12784700 0.11776700 0.48936400 1.0
O O65 1 0.12544000 0.12263700 0.98763000 1.0
O O66 1 0.11977300 0.61909100 0.48662200 1.0
O O67 1 0.12300600 0.62538300 0.99283500 1.0
O O68 1 0.62144700 0.11922100 0.48571600 1.0
O O69 1 0.62841300 0.11978300 0.99353400 1.0
O O70 1 0.62346000 0.61985200 0.48780900 1.0
O O71 1 0.62495800 0.62039200 0.98900100 1.0
O O72 1 0.13776400 0.37868000 0.01517800 1.0
O O73 1 0.13281800 0.37698100 0.50417900 1.0
O O74 1 0.13640000 0.88158800 0.01225000 1.0
O O75 1 0.13171600 0.88034400 0.50465400 1.0
O O76 1 0.63710600 0.38121800 0.01447700 1.0
O O77 1 0.63715200 0.38189600 0.50959900 1.0
O O78 1 0.63486500 0.87845400 0.01266400 1.0
O O79 1 0.62987300 0.87402600 0.50609500 1.0
O O80 1 0.37034100 0.11832500 0.48698000 1.0
O O81 1 0.37256000 0.11913800 0.99259100 1.0
O O82 1 0.37303800 0.61821800 0.48731200 1.0
O O83 1 0.37887600 0.62362800 0.99400800 1.0
O O84 1 0.87413400 0.11591200 0.48966700 1.0
O O85 1 0.87409700 0.11779600 0.98723000 1.0
O O86 1 0.87191300 0.61724200 0.48768700 1.0
O O87 1 0.87364500 0.61761000 0.98842800 1.0
O O88 1 0.38585500 0.38281200 0.01660300 1.0
O O89 1 0.38025200 0.37525400 0.50372900 1.0
O O90 1 0.38593100 0.88320400 0.01227400 1.0
O O91 1 0.38215800 0.88160300 0.50932400 1.0
O O92 1 0.88570400 0.38201900 0.01202800 1.0
O O93 1 0.88072100 0.38342900 0.50508800 1.0
O O94 1 0.88706400 0.88293500 0.01400300 1.0
O O95 1 0.88128300 0.87723800 0.50195000 1.0
O O96 1 0.08584500 0.09940400 0.13190900 1.0
O O97 1 0.07733200 0.07951400 0.63410500 1.0
O O98 1 0.07990900 0.59345200 0.13513100 1.0
O O99 1 0.06972200 0.58423100 0.63324800 1.0
O O100 1 0.57979300 0.09408700 0.13633400 1.0
O O101 1 0.57711500 0.08494200 0.63387700 1.0
O O102 1 0.57967300 0.59478100 0.13565200 1.0
O O103 1 0.57633900 0.58902200 0.63509600 1.0
O O104 1 0.44871100 0.40200200 0.36571100 1.0
O O105 1 0.44608100 0.41080800 0.86790000 1.0
O O106 1 0.44149600 0.90605900 0.36438100 1.0
O O107 1 0.45028800 0.91090000 0.86627500 1.0
O O108 1 0.94225800 0.41407200 0.36180900 1.0
O O109 1 0.94462200 0.40521500 0.86601800 1.0
O O110 1 0.94402100 0.90999800 0.36260800 1.0
O O111 1 0.94491600 0.90405500 0.86654900 1.0
O O112 1 0.32638000 0.28515000 0.12929000 1.0
O O113 1 0.32549000 0.29531600 0.63272600 1.0
O O114 1 0.32989600 0.79263700 0.13592300 1.0
O O115 1 0.32275200 0.79765200 0.63359300 1.0
O O116 1 0.83202100 0.29090900 0.13620900 1.0
O O117 1 0.82471500 0.30101600 0.63560200 1.0
O O118 1 0.82846300 0.78625800 0.13427800 1.0
O O119 1 0.82365500 0.79601000 0.63409800 1.0
O O120 1 0.19201100 0.20779500 0.36625800 1.0
O O121 1 0.19682200 0.21014700 0.87426000 1.0
O O122 1 0.19251600 0.70737200 0.36455100 1.0
O O123 1 0.19679100 0.70995300 0.86732500 1.0
O O124 1 0.68975000 0.20701200 0.36394300 1.0
O O125 1 0.69049400 0.20657700 0.86413400 1.0
O O126 1 0.69364700 0.70642600 0.36334200 1.0
O O127 1 0.69967500 0.71469400 0.86715900 1.0
O O128 1 0.42729800 0.07166600 0.24929900 1.0
O O129 1 0.42934200 0.06628700 0.74288800 1.0
O O130 1 0.42965500 0.57847800 0.24983300 1.0
O O131 1 0.44215700 0.57696700 0.75833200 1.0
O O132 1 0.92502500 0.05645200 0.23967800 1.0
O O133 1 0.93113500 0.06589700 0.75803000 1.0
O O134 1 0.92318000 0.57595200 0.24850900 1.0
O O135 1 0.92739900 0.57567300 0.75180800 1.0
O O136 1 0.17228200 0.43292000 0.24980400 1.0
O O137 1 0.18927000 0.44207900 0.75114700 1.0
O O138 1 0.18023400 0.92033900 0.24895700 1.0
O O139 1 0.19144000 0.92876300 0.75956600 1.0
O O140 1 0.67745800 0.42662500 0.24894200 1.0
O O141 1 0.68554600 0.43678800 0.75898300 1.0
O O142 1 0.67619400 0.92750300 0.25003300 1.0
O O143 1 0.67536900 0.92318500 0.75050700 1.0
