Sr5Ca3Ti5Mn3O20
高熵材料 HEAMP-ID: mp-1076557 · 空间群: P1 (#1)
基础信息
化学式
Sr5Ca3Ti5Mn3O20
MP-ID
mp-1076557
元素数
5
位点数
144
密度
4.2696
g/cm³
体积
1,995.14
ų
晶胞参数 a
11.1365
Å
晶胞参数 b
11.3947
Å
晶胞参数 c
17.6417
Å
α 角
108.81
°
β 角
108.66
°
γ 角
89.85
°
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 |
|---|---|---|---|
| 5.62 | 15.7227 | 28.7 | (0,0,1) |
| 11.12 | 7.9538 | 1.2 | (1,-1,0) |
| 11.26 | 7.8613 | 29.1 | (0,0,2) |
| 15.88 | 5.5804 | 1.2 | (1,-1,2) |
| 16.54 | 5.3592 | 1.8 | (0,2,0) |
| 16.56 | 5.3537 | 4.0 | (0,2,-2) |
| 16.92 | 5.2409 | 2.4 | (0,0,3) |
| 22.30 | 3.9875 | 2.9 | (2,2,-2) |
| 22.36 | 3.9769 | 2.7 | (2,-2,0) |
| 23.00 | 3.8666 | 1.9 | (2,2,-3) |
| 23.02 | 3.8636 | 2.1 | (2,2,-1) |
| 23.04 | 3.8602 | 6.8 | (0,2,2) |
| 23.05 | 3.8590 | 2.3 | (2,-2,-1) |
| 23.08 | 3.8541 | 9.3 | (0,2,-4) |
| 23.09 | 3.8519 | 2.0 | (2,-2,1) |
| 25.02 | 3.5585 | 1.2 | (2,2,-4) |
| 25.05 | 3.5542 | 1.3 | (2,-2,-2) |
| 25.06 | 3.5538 | 4.3 | (2,2,0) |
| 25.13 | 3.5431 | 4.6 | (2,-2,2) |
| 28.10 | 3.1759 | 1.4 | (2,2,-5) |
| 28.11 | 3.1740 | 1.4 | (2,-2,-3) |
| 28.14 | 3.1709 | 1.8 | (2,2,1) |
| 28.22 | 3.1622 | 1.8 | (2,-2,3) |
| 28.38 | 3.1445 | 2.6 | (0,0,5) |
能量属性
形成能/原子
-3.14896
eV/atom
能量/原子
-8.16011
eV/atom
凸包距离
0.0943
eV/atom
未修正能量
-7.6395
eV/atom
体积/原子
13.86
ų
c/a 比
1.5841
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
59.5300
μB
磁有序
FiM
磁性位点数
15
磁化强度/体积
0.029840
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
1.2891
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.7172
J/mol·K
Ω 参数
0.1163
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.384%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.1020
越小混合越稳定
VEC
3.806
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-61.323
kJ/mol 且负值为放热混合
熵归一化
0.8009
固溶体倾向
0
相趋势
AM
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-1076557
参考引用
The crystal structure and related material properties of Sr5Ca3Ti5Mn3O20 were obtained from the Materials Project database (MP-ID: mp-1076557, 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_Sr5Ca3Ti5Mn3O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.13647812
_cell_length_b 11.39466966
_cell_length_c 17.64165459
_cell_angle_alpha 108.80583285
_cell_angle_beta 108.65810289
_cell_angle_gamma 89.84831799
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr5Ca3Ti5Mn3O20
_chemical_formula_sum 'Sr20 Ca12 Ti20 Mn12 O80'
_cell_volume 1995.14174466
_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 0.30929200 0.06064400 0.61042100 1.0
Sr Sr1 1 0.31128600 0.55771400 0.61169600 1.0
Sr Sr2 1 0.80729000 0.06295200 0.60923000 1.0
Sr Sr3 1 0.80819500 0.55907300 0.61374700 1.0
Sr Sr4 1 0.19801500 0.43398900 0.38735400 1.0
Sr Sr5 1 0.19894500 0.44059100 0.89128000 1.0
Sr Sr6 1 0.69574500 0.43441900 0.38979900 1.0
Sr Sr7 1 0.69341400 0.93600900 0.38370700 1.0
Sr Sr8 1 0.69548900 0.93709800 0.89178400 1.0
Sr Sr9 1 0.05667000 0.29642800 0.61177500 1.0
Sr Sr10 1 0.05866100 0.80609200 0.61437300 1.0
Sr Sr11 1 0.56169100 0.29866200 0.61163400 1.0
Sr Sr12 1 0.56170200 0.80080900 0.61193700 1.0
Sr Sr13 1 0.44445700 0.20037600 0.38463000 1.0
Sr Sr14 1 0.44577700 0.19876100 0.89080800 1.0
Sr Sr15 1 0.44504100 0.70113700 0.38578300 1.0
Sr Sr16 1 0.44805400 0.70474300 0.89347600 1.0
Sr Sr17 1 0.94275600 0.20092100 0.38583500 1.0
Sr Sr18 1 0.94987800 0.19754200 0.88988600 1.0
Sr Sr19 1 0.94701800 0.70535400 0.38804100 1.0
Ca Ca20 1 0.30414900 0.06792300 0.10849000 1.0
Ca Ca21 1 0.30263800 0.56577200 0.10423900 1.0
Ca Ca22 1 0.79840600 0.06790900 0.10519200 1.0
Ca Ca23 1 0.80271500 0.56715000 0.10202700 1.0
Ca Ca24 1 0.19655000 0.93162800 0.39186900 1.0
Ca Ca25 1 0.20487500 0.93696200 0.89647200 1.0
Ca Ca26 1 0.69642900 0.44129400 0.89265400 1.0
Ca Ca27 1 0.05599200 0.28599800 0.10412600 1.0
Ca Ca28 1 0.05254600 0.78849400 0.10611200 1.0
Ca Ca29 1 0.54784600 0.28362200 0.10143000 1.0
Ca Ca30 1 0.55416000 0.79357100 0.10921800 1.0
Ca Ca31 1 0.94722700 0.70493800 0.89479800 1.0
Ti Ti32 1 0.00631000 0.99449200 0.99812900 1.0
Ti Ti33 1 0.00332500 0.99908900 0.49607700 1.0
Ti Ti34 1 0.00297900 0.49512300 0.99542900 1.0
Ti Ti35 1 0.00571000 0.50430300 0.50405300 1.0
Ti Ti36 1 0.50689000 0.00125100 0.00650000 1.0
Ti Ti37 1 0.50122400 0.99887300 0.49552600 1.0
Ti Ti38 1 0.50696600 0.49807100 0.99909900 1.0
Ti Ti39 1 0.50431700 0.49998000 0.49881100 1.0
Ti Ti40 1 0.25678600 0.25195800 0.00439000 1.0
Ti Ti41 1 0.25636800 0.24939100 0.50414100 1.0
Ti Ti42 1 0.25731600 0.75593800 0.00709200 1.0
Ti Ti43 1 0.25887800 0.75193900 0.50886800 1.0
Ti Ti44 1 0.75601100 0.25478900 0.00061900 1.0
Ti Ti45 1 0.75227000 0.24806100 0.49737100 1.0
Ti Ti46 1 0.75979300 0.75294300 0.00512500 1.0
Ti Ti47 1 0.75756400 0.75068100 0.50508400 1.0
Ti Ti48 1 0.09985500 0.08210900 0.24419600 1.0
Ti Ti49 1 0.10204400 0.58598600 0.24192200 1.0
Ti Ti50 1 0.60624300 0.58276300 0.24163900 1.0
Ti Ti51 1 0.84314700 0.41265300 0.24205500 1.0
Mn Mn52 1 0.11444800 0.09401000 0.75378300 1.0
Mn Mn53 1 0.11037400 0.60254400 0.75619800 1.0
Mn Mn54 1 0.60192300 0.09042800 0.24448600 1.0
Mn Mn55 1 0.61259900 0.09891000 0.75154100 1.0
Mn Mn56 1 0.61646700 0.59476800 0.75479800 1.0
Mn Mn57 1 0.36054200 0.39811600 0.24449600 1.0
Mn Mn58 1 0.36392000 0.40865000 0.75286900 1.0
Mn Mn59 1 0.35392000 0.90611500 0.24561000 1.0
Mn Mn60 1 0.36071200 0.90693200 0.75654100 1.0
Mn Mn61 1 0.85865500 0.40959000 0.75372200 1.0
Mn Mn62 1 0.85618000 0.89831300 0.24377800 1.0
Mn Mn63 1 0.86529300 0.90485100 0.75303900 1.0
O O64 1 0.12513800 0.11917900 0.48592400 1.0
O O65 1 0.12804500 0.12108600 0.99527800 1.0
O O66 1 0.12261300 0.61933800 0.48522700 1.0
O O67 1 0.12371500 0.62374900 0.99383500 1.0
O O68 1 0.62334800 0.12147300 0.48991200 1.0
O O69 1 0.63053700 0.12877200 0.99518900 1.0
O O70 1 0.62535500 0.62194500 0.48966500 1.0
O O71 1 0.63118500 0.62097800 0.99475500 1.0
O O72 1 0.14107600 0.38535900 0.02285100 1.0
O O73 1 0.12835900 0.37383400 0.50034600 1.0
O O74 1 0.14039200 0.88564200 0.02297100 1.0
O O75 1 0.13315500 0.87189600 0.50121200 1.0
O O76 1 0.64283700 0.38541800 0.02240700 1.0
O O77 1 0.63171100 0.37723500 0.50501300 1.0
O O78 1 0.64231300 0.88057300 0.01983900 1.0
O O79 1 0.63140300 0.87288600 0.50287500 1.0
O O80 1 0.36678700 0.11453000 0.48388200 1.0
O O81 1 0.37509800 0.11682200 0.99189400 1.0
O O82 1 0.37071100 0.61986400 0.48773700 1.0
O O83 1 0.38032600 0.61887200 0.99626100 1.0
O O84 1 0.87558100 0.11886900 0.49030700 1.0
O O85 1 0.88122000 0.12280700 0.99912700 1.0
O O86 1 0.87363600 0.61914100 0.48770700 1.0
O O87 1 0.87893900 0.61509200 0.99130100 1.0
O O88 1 0.39249400 0.38776000 0.01934700 1.0
O O89 1 0.37878200 0.37528500 0.50271700 1.0
O O90 1 0.39120100 0.88826300 0.02125500 1.0
O O91 1 0.37658800 0.87412400 0.50134700 1.0
O O92 1 0.89422100 0.39079900 0.02441600 1.0
O O93 1 0.88279600 0.38055100 0.50366000 1.0
O O94 1 0.89385200 0.88899600 0.02130600 1.0
O O95 1 0.87997400 0.87554100 0.50188400 1.0
O O96 1 0.09883400 0.11004900 0.14698800 1.0
O O97 1 0.07842200 0.07580400 0.62533400 1.0
O O98 1 0.09502000 0.61232800 0.14395300 1.0
O O99 1 0.07380100 0.58575400 0.62710000 1.0
O O100 1 0.58732200 0.09947500 0.12825300 1.0
O O101 1 0.56812200 0.07990400 0.62311900 1.0
O O102 1 0.59696800 0.60815600 0.14229900 1.0
O O103 1 0.57206300 0.58119900 0.62631700 1.0
O O104 1 0.44122000 0.41917300 0.36851700 1.0
O O105 1 0.45793400 0.41467900 0.87853400 1.0
O O106 1 0.44191800 0.91492100 0.36871100 1.0
O O107 1 0.45571200 0.91677500 0.88048600 1.0
O O108 1 0.92763000 0.41175000 0.35162400 1.0
O O109 1 0.95245600 0.40944600 0.87797800 1.0
O O110 1 0.95051400 0.91675600 0.36842000 1.0
O O111 1 0.95498800 0.90946100 0.87951400 1.0
O O112 1 0.33432000 0.28049100 0.12808400 1.0
O O113 1 0.32284500 0.29370000 0.62557900 1.0
O O114 1 0.32860700 0.77898200 0.12959900 1.0
O O115 1 0.32018000 0.79321300 0.62763000 1.0
O O116 1 0.83522200 0.28892900 0.14108400 1.0
O O117 1 0.82395700 0.29873800 0.62710000 1.0
O O118 1 0.84254600 0.77717700 0.12811700 1.0
O O119 1 0.82610600 0.79156700 0.62661900 1.0
O O120 1 0.18304300 0.19955700 0.34864200 1.0
O O121 1 0.19827200 0.21595800 0.87928400 1.0
O O122 1 0.18357700 0.70364100 0.34624200 1.0
O O123 1 0.20230100 0.72192300 0.88160300 1.0
O O124 1 0.69455100 0.20326200 0.37005000 1.0
O O125 1 0.70452600 0.22360900 0.88026600 1.0
O O126 1 0.68692500 0.69386400 0.35020600 1.0
O O127 1 0.71180900 0.71282500 0.87979000 1.0
O O128 1 0.41366800 0.07252000 0.24001100 1.0
O O129 1 0.42884500 0.07175100 0.75190200 1.0
O O130 1 0.43667200 0.56425400 0.23740700 1.0
O O131 1 0.43089500 0.57677400 0.75377700 1.0
O O132 1 0.93097900 0.06776700 0.23785900 1.0
O O133 1 0.92855400 0.07198400 0.75026600 1.0
O O134 1 0.93294200 0.55963800 0.23783600 1.0
O O135 1 0.92604900 0.58462400 0.76159600 1.0
O O136 1 0.16840000 0.43671500 0.23879600 1.0
O O137 1 0.17938800 0.43214000 0.75210500 1.0
O O138 1 0.15866400 0.93058100 0.24676500 1.0
O O139 1 0.17795300 0.92443900 0.76213700 1.0
O O140 1 0.66367500 0.42104200 0.23766900 1.0
O O141 1 0.67536500 0.42202600 0.75932000 1.0
O O142 1 0.67037500 0.92037200 0.23958100 1.0
O O143 1 0.68254600 0.93144000 0.75367200 1.0
