Sr3Ca5TiMn7O20
高熵材料 HEAMP-ID: mp-1077695 · 空间群: P1 (#1)
基础信息
化学式
Sr3Ca5TiMn7O20
MP-ID
mp-1077695
元素数
5
位点数
144
密度
4.2027
g/cm³
体积
1,921.31
ų
晶胞参数 a
10.9989
Å
晶胞参数 b
11.1990
Å
晶胞参数 c
17.4673
Å
α 角
108.75
°
β 角
108.35
°
γ 角
90.04
°
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 |
|---|---|---|---|
| 5.67 | 15.5980 | 24.6 | (0,0,1) |
| 8.39 | 10.5362 | 4.0 | (0,1,0) |
| 8.52 | 10.3738 | 1.8 | (1,0,-1) |
| 8.52 | 10.3723 | 1.2 | (1,0,0) |
| 11.27 | 7.8500 | 1.6 | (1,-1,0) |
| 11.35 | 7.7990 | 32.1 | (0,0,2) |
| 11.61 | 7.6249 | 1.5 | (0,1,-2) |
| 12.63 | 7.0110 | 1.0 | (1,1,-2) |
| 16.01 | 5.5346 | 1.1 | (1,-1,2) |
| 16.03 | 5.5307 | 1.2 | (1,-1,-2) |
| 16.82 | 5.2723 | 3.7 | (0,2,-2) |
| 16.83 | 5.2681 | 3.3 | (0,2,0) |
| 17.05 | 5.1993 | 1.2 | (0,0,3) |
| 22.65 | 3.9250 | 1.6 | (2,-2,0) |
| 22.67 | 3.9222 | 1.6 | (2,2,-2) |
| 22.80 | 3.8995 | 1.6 | (0,0,4) |
| 23.33 | 3.8124 | 7.2 | (0,2,-4) |
| 23.36 | 3.8078 | 8.0 | (0,2,2) |
| 23.37 | 3.8070 | 1.2 | (2,-2,1) |
| 23.39 | 3.8029 | 1.2 | (2,2,-1) |
| 25.40 | 3.5070 | 2.2 | (2,-2,2) |
| 25.41 | 3.5055 | 2.1 | (2,2,-4) |
| 25.41 | 3.5050 | 2.2 | (2,-2,-2) |
| 25.43 | 3.5026 | 2.1 | (2,2,0) |
能量属性
形成能/原子
-2.68485
eV/atom
能量/原子
-7.85413
eV/atom
凸包距离
0.0683
eV/atom
未修正能量
-7.1481
eV/atom
体积/原子
13.34
ų
c/a 比
1.5881
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
115.5853
μB
磁有序
FM
磁性位点数
28
磁化强度/体积
0.060160
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
0.5415
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.251%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0973
越小混合越稳定
VEC
4.139
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-11.708
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-1077695
参考引用
The crystal structure and related material properties of Sr3Ca5TiMn7O20 were obtained from the Materials Project database (MP-ID: mp-1077695, 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_Sr3Ca5TiMn7O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.99893376
_cell_length_b 11.19898197
_cell_length_c 17.46731506
_cell_angle_alpha 108.75052643
_cell_angle_beta 108.35005425
_cell_angle_gamma 90.04036561
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Ca5TiMn7O20
_chemical_formula_sum 'Sr12 Ca20 Ti4 Mn28 O80'
_cell_volume 1921.31048715
_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 0.31133200 0.56101600 0.60987500 1.0
Sr Sr1 1 0.80594400 0.05760600 0.60686700 1.0
Sr Sr2 1 0.80630200 0.56027600 0.60956600 1.0
Sr Sr3 1 0.19795300 0.43812000 0.38830000 1.0
Sr Sr4 1 0.20016500 0.44039600 0.89130200 1.0
Sr Sr5 1 0.69744500 0.93749500 0.38669900 1.0
Sr Sr6 1 0.05835600 0.29667500 0.60765900 1.0
Sr Sr7 1 0.05972700 0.80118200 0.60993600 1.0
Sr Sr8 1 0.55935700 0.29989300 0.60999700 1.0
Sr Sr9 1 0.44692800 0.20326500 0.88856400 1.0
Sr Sr10 1 0.94719700 0.19719900 0.38661200 1.0
Sr Sr11 1 0.94720100 0.20200900 0.88902700 1.0
Ca Ca12 1 0.30625000 0.06701700 0.11113900 1.0
Ca Ca13 1 0.30515600 0.05985900 0.60278700 1.0
Ca Ca14 1 0.31218600 0.56791100 0.11109700 1.0
Ca Ca15 1 0.80517100 0.06856000 0.10972500 1.0
Ca Ca16 1 0.80313500 0.56206400 0.11177500 1.0
Ca Ca17 1 0.19828800 0.93441200 0.39275000 1.0
Ca Ca18 1 0.19467400 0.93661900 0.89202500 1.0
Ca Ca19 1 0.69975500 0.43637100 0.39269500 1.0
Ca Ca20 1 0.69579800 0.43343300 0.89333500 1.0
Ca Ca21 1 0.69798500 0.93745200 0.89048600 1.0
Ca Ca22 1 0.05542000 0.29274300 0.10955200 1.0
Ca Ca23 1 0.05888300 0.79625200 0.11019500 1.0
Ca Ca24 1 0.55498400 0.29607200 0.10998000 1.0
Ca Ca25 1 0.55064900 0.79287300 0.10976800 1.0
Ca Ca26 1 0.55634700 0.79402000 0.60589900 1.0
Ca Ca27 1 0.45020900 0.20674200 0.39280300 1.0
Ca Ca28 1 0.44827000 0.70639100 0.39361900 1.0
Ca Ca29 1 0.44198100 0.70122100 0.89187800 1.0
Ca Ca30 1 0.95151200 0.70638700 0.39293800 1.0
Ca Ca31 1 0.94953000 0.70745200 0.89429200 1.0
Ti Ti32 1 0.00762400 0.00062300 0.00295000 1.0
Ti Ti33 1 0.00737400 0.50571400 0.00619300 1.0
Ti Ti34 1 0.50397000 0.99865600 0.99868000 1.0
Ti Ti35 1 0.75491800 0.74949100 0.00196900 1.0
Mn Mn36 1 0.00558100 0.99592300 0.49703300 1.0
Mn Mn37 1 0.00246100 0.49956700 0.49713300 1.0
Mn Mn38 1 0.50286100 0.99800600 0.49813800 1.0
Mn Mn39 1 0.50685600 0.50092800 0.00309900 1.0
Mn Mn40 1 0.50456700 0.50092200 0.49761900 1.0
Mn Mn41 1 0.25605700 0.25160700 0.00332700 1.0
Mn Mn42 1 0.25446100 0.24761300 0.49624100 1.0
Mn Mn43 1 0.25629100 0.75331200 0.00308100 1.0
Mn Mn44 1 0.25696800 0.75061400 0.49931700 1.0
Mn Mn45 1 0.75636900 0.25082700 0.00268300 1.0
Mn Mn46 1 0.75239000 0.24899300 0.49710100 1.0
Mn Mn47 1 0.75324600 0.74626200 0.49708800 1.0
Mn Mn48 1 0.11101900 0.08984300 0.24744600 1.0
Mn Mn49 1 0.11181700 0.09247700 0.74980900 1.0
Mn Mn50 1 0.11012100 0.59865400 0.24958500 1.0
Mn Mn51 1 0.11125200 0.59921400 0.75026900 1.0
Mn Mn52 1 0.60474800 0.09686800 0.24560200 1.0
Mn Mn53 1 0.60332600 0.09198800 0.74582300 1.0
Mn Mn54 1 0.60967400 0.59317600 0.25151500 1.0
Mn Mn55 1 0.61648900 0.60385700 0.75488700 1.0
Mn Mn56 1 0.36030600 0.40389900 0.24959700 1.0
Mn Mn57 1 0.36536000 0.40347100 0.74995800 1.0
Mn Mn58 1 0.35590700 0.90601000 0.25277100 1.0
Mn Mn59 1 0.36671600 0.90494900 0.75009500 1.0
Mn Mn60 1 0.85632200 0.40688400 0.25112000 1.0
Mn Mn61 1 0.86013600 0.40988500 0.75631100 1.0
Mn Mn62 1 0.86025400 0.89981200 0.24475900 1.0
Mn Mn63 1 0.85929800 0.90050000 0.75040500 1.0
O O64 1 0.12794800 0.11692800 0.49138600 1.0
O O65 1 0.12680000 0.12005100 0.99043100 1.0
O O66 1 0.12121400 0.62406700 0.48897600 1.0
O O67 1 0.12232000 0.62612600 0.99088200 1.0
O O68 1 0.61920400 0.12130600 0.48869900 1.0
O O69 1 0.62740400 0.11707500 0.99196800 1.0
O O70 1 0.62088300 0.61702600 0.48380600 1.0
O O71 1 0.62721900 0.62349400 0.98640700 1.0
O O72 1 0.13492600 0.38478500 0.01619200 1.0
O O73 1 0.13126500 0.37723200 0.50512600 1.0
O O74 1 0.13894800 0.88268100 0.01475800 1.0
O O75 1 0.13734600 0.88022500 0.50765600 1.0
O O76 1 0.63976900 0.37663500 0.01404600 1.0
O O77 1 0.62849200 0.37716100 0.50154400 1.0
O O78 1 0.64113800 0.88129700 0.01831600 1.0
O O79 1 0.62687100 0.87191300 0.50491900 1.0
O O80 1 0.37266200 0.11507500 0.48820800 1.0
O O81 1 0.37479800 0.11300600 0.99003400 1.0
O O82 1 0.37824700 0.62232700 0.48796600 1.0
O O83 1 0.37566800 0.62889500 0.99531800 1.0
O O84 1 0.87626000 0.11816200 0.49270700 1.0
O O85 1 0.87492500 0.11689700 0.99189400 1.0
O O86 1 0.87114400 0.61590300 0.48557700 1.0
O O87 1 0.87374700 0.61587500 0.98438500 1.0
O O88 1 0.38350500 0.38013800 0.01553100 1.0
O O89 1 0.38412700 0.37852000 0.50513500 1.0
O O90 1 0.38880400 0.88381200 0.01409200 1.0
O O91 1 0.38572200 0.88287300 0.51152900 1.0
O O92 1 0.88501900 0.38647700 0.01352100 1.0
O O93 1 0.87871400 0.37934100 0.50302400 1.0
O O94 1 0.89267800 0.88604100 0.01760300 1.0
O O95 1 0.88335400 0.87468200 0.50334400 1.0
O O96 1 0.08566100 0.09442000 0.12846500 1.0
O O97 1 0.07973000 0.07814200 0.63297200 1.0
O O98 1 0.07419700 0.59786300 0.12784700 1.0
O O99 1 0.07026000 0.58338100 0.63286100 1.0
O O100 1 0.57536700 0.09399200 0.12947300 1.0
O O101 1 0.57467000 0.08218300 0.63037000 1.0
O O102 1 0.58332300 0.59550000 0.13806100 1.0
O O103 1 0.57499900 0.59132600 0.63085200 1.0
O O104 1 0.43993500 0.41015400 0.36444200 1.0
O O105 1 0.44432500 0.41318900 0.86519400 1.0
O O106 1 0.43888800 0.90931400 0.36742500 1.0
O O107 1 0.45902200 0.90642900 0.87479300 1.0
O O108 1 0.93900200 0.41575400 0.36539600 1.0
O O109 1 0.94778900 0.41461800 0.87149200 1.0
O O110 1 0.94811800 0.90675300 0.36685400 1.0
O O111 1 0.95180400 0.90844200 0.87458200 1.0
O O112 1 0.33864400 0.28885500 0.14026300 1.0
O O113 1 0.32623900 0.29587700 0.63263400 1.0
O O114 1 0.33248900 0.79354800 0.14196500 1.0
O O115 1 0.32668000 0.79175600 0.62780600 1.0
O O116 1 0.83701100 0.29317300 0.14117900 1.0
O O117 1 0.82256300 0.30960000 0.63964400 1.0
O O118 1 0.83486400 0.77528100 0.12542100 1.0
O O119 1 0.81895400 0.79426800 0.62655400 1.0
O O120 1 0.19495400 0.20074100 0.36777600 1.0
O O121 1 0.18920400 0.20462300 0.86203900 1.0
O O122 1 0.20046300 0.71095400 0.37083500 1.0
O O123 1 0.19886800 0.71157200 0.86194300 1.0
O O124 1 0.68614500 0.19943700 0.36046600 1.0
O O125 1 0.68596900 0.20506000 0.85898000 1.0
O O126 1 0.69394500 0.70092200 0.36670400 1.0
O O127 1 0.70969900 0.72457600 0.87549900 1.0
O O128 1 0.42240100 0.07222900 0.24975600 1.0
O O129 1 0.42301500 0.07690200 0.74230100 1.0
O O130 1 0.42769100 0.57272400 0.24958700 1.0
O O131 1 0.43480000 0.57168300 0.75837500 1.0
O O132 1 0.92385500 0.06810900 0.23987500 1.0
O O133 1 0.93379600 0.06898600 0.74918800 1.0
O O134 1 0.92255700 0.56895600 0.24950600 1.0
O O135 1 0.93843500 0.57655700 0.75956400 1.0
O O136 1 0.18019600 0.42373600 0.24107600 1.0
O O137 1 0.18593500 0.43765900 0.75045900 1.0
O O138 1 0.17629900 0.91582800 0.24941100 1.0
O O139 1 0.18628500 0.93545100 0.75982600 1.0
O O140 1 0.67238900 0.42097900 0.24907000 1.0
O O141 1 0.68621800 0.43239100 0.75993800 1.0
O O142 1 0.67198600 0.93118600 0.24036300 1.0
O O143 1 0.67240500 0.92936500 0.75119400 1.0
