Sr2Ca6TiMn7O20
高熵材料 HEAMP-ID: mp-1076877 · 空间群: P1 (#1)
基础信息
化学式
Sr2Ca6TiMn7O20
MP-ID
mp-1076877
元素数
5
位点数
144
密度
4.1001
g/cm³
体积
1,892.39
ų
晶胞参数 a
10.9478
Å
晶胞参数 b
11.1829
Å
晶胞参数 c
17.3087
Å
α 角
108.77
°
β 角
108.34
°
γ 角
90.00
°
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 |
|---|---|---|---|
| 5.72 | 15.4572 | 18.1 | (0,0,1) |
| 8.40 | 10.5209 | 3.0 | (0,1,0) |
| 8.57 | 10.3138 | 2.7 | (1,0,-1) |
| 11.45 | 7.7286 | 32.7 | (0,0,2) |
| 12.67 | 6.9868 | 1.5 | (1,1,0) |
| 12.69 | 6.9736 | 1.1 | (1,1,-2) |
| 16.10 | 5.5046 | 2.6 | (1,1,1) |
| 16.14 | 5.4917 | 3.0 | (1,1,-3) |
| 16.85 | 5.2605 | 2.2 | (0,2,0) |
| 16.87 | 5.2555 | 5.6 | (0,2,-2) |
| 17.21 | 5.1524 | 1.3 | (0,0,3) |
| 22.73 | 3.9116 | 3.2 | (2,2,-2) |
| 22.73 | 3.9114 | 3.4 | (2,-2,0) |
| 23.02 | 3.8643 | 4.2 | (0,0,4) |
| 23.46 | 3.7918 | 7.6 | (0,2,2) |
| 23.50 | 3.7862 | 9.4 | (0,2,-4) |
| 25.50 | 3.4934 | 1.2 | (2,2,0) |
| 25.52 | 3.4903 | 1.2 | (2,-2,2) |
| 25.53 | 3.4895 | 3.1 | (2,-2,-2) |
| 25.55 | 3.4868 | 3.4 | (2,2,-4) |
| 27.78 | 3.2109 | 1.1 | (1,-3,-1) |
| 28.62 | 3.1190 | 1.1 | (2,2,1) |
| 28.66 | 3.1150 | 1.2 | (2,-2,-3) |
| 28.69 | 3.1120 | 1.3 | (2,2,-5) |
能量属性
形成能/原子
-2.69028
eV/atom
能量/原子
-7.86826
eV/atom
凸包距离
0.0713
eV/atom
未修正能量
-7.1623
eV/atom
体积/原子
13.14
ų
c/a 比
1.5810
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
115.5408
μB
磁有序
FM
磁性位点数
28
磁化强度/体积
0.061060
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
0.5408
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
1.0954
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
-11.546
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-1076877
参考引用
The crystal structure and related material properties of Sr2Ca6TiMn7O20 were obtained from the Materials Project database (MP-ID: mp-1076877, 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_Sr2Ca6TiMn7O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.94783871
_cell_length_b 11.18284986
_cell_length_c 17.30870167
_cell_angle_alpha 108.76857573
_cell_angle_beta 108.33810850
_cell_angle_gamma 89.99692177
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Ca6TiMn7O20
_chemical_formula_sum 'Sr8 Ca24 Ti4 Mn28 O80'
_cell_volume 1892.39261826
_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 0.31057300 0.56140200 0.61011200 1.0
Sr Sr1 1 0.80724600 0.06045600 0.60841200 1.0
Sr Sr2 1 0.20112600 0.44042400 0.89050500 1.0
Sr Sr3 1 0.05744700 0.29734100 0.60792000 1.0
Sr Sr4 1 0.06000500 0.80055200 0.60952600 1.0
Sr Sr5 1 0.56068600 0.30128000 0.61071100 1.0
Sr Sr6 1 0.44717400 0.20283200 0.88910700 1.0
Sr Sr7 1 0.94638800 0.19837800 0.38567500 1.0
Ca Ca8 1 0.30539000 0.06822200 0.11303200 1.0
Ca Ca9 1 0.30669800 0.06141400 0.60230700 1.0
Ca Ca10 1 0.31033100 0.56650700 0.11182000 1.0
Ca Ca11 1 0.80459600 0.06744100 0.10992000 1.0
Ca Ca12 1 0.80291600 0.56254300 0.11088900 1.0
Ca Ca13 1 0.80405100 0.56428600 0.60508900 1.0
Ca Ca14 1 0.20124800 0.43485500 0.39308100 1.0
Ca Ca15 1 0.19842300 0.93341100 0.39206200 1.0
Ca Ca16 1 0.19481500 0.93657100 0.89236500 1.0
Ca Ca17 1 0.69847300 0.43480500 0.39274800 1.0
Ca Ca18 1 0.69540700 0.43043000 0.89194700 1.0
Ca Ca19 1 0.69959800 0.93331800 0.39148000 1.0
Ca Ca20 1 0.69567500 0.94147500 0.88938500 1.0
Ca Ca21 1 0.05732800 0.29576900 0.11269600 1.0
Ca Ca22 1 0.05800300 0.79243500 0.11103400 1.0
Ca Ca23 1 0.55539200 0.29629000 0.11152900 1.0
Ca Ca24 1 0.55163000 0.79086400 0.11121300 1.0
Ca Ca25 1 0.55809400 0.79277100 0.60543800 1.0
Ca Ca26 1 0.44988700 0.20691500 0.39219600 1.0
Ca Ca27 1 0.44868000 0.70517200 0.39178700 1.0
Ca Ca28 1 0.43851700 0.70401700 0.89097900 1.0
Ca Ca29 1 0.94974100 0.20701600 0.89225000 1.0
Ca Ca30 1 0.94872400 0.70572100 0.39161400 1.0
Ca Ca31 1 0.95061200 0.70744800 0.89120500 1.0
Ti Ti32 1 0.00735500 0.00172500 0.00226000 1.0
Ti Ti33 1 0.00608000 0.50083000 0.00200500 1.0
Ti Ti34 1 0.50595800 0.00138400 0.00296100 1.0
Ti Ti35 1 0.75235200 0.74982800 0.99750100 1.0
Mn Mn36 1 0.00450600 0.99778000 0.49714600 1.0
Mn Mn37 1 0.00302000 0.50009300 0.49660300 1.0
Mn Mn38 1 0.50350600 0.99772300 0.49695600 1.0
Mn Mn39 1 0.50799800 0.50144000 0.00214400 1.0
Mn Mn40 1 0.50538500 0.50132700 0.49796800 1.0
Mn Mn41 1 0.25595400 0.25144800 0.00316300 1.0
Mn Mn42 1 0.25535900 0.24823900 0.49651400 1.0
Mn Mn43 1 0.25636000 0.75347600 0.00329900 1.0
Mn Mn44 1 0.25661000 0.74936100 0.49744600 1.0
Mn Mn45 1 0.75696400 0.24996800 0.00198300 1.0
Mn Mn46 1 0.75368600 0.24968900 0.49742600 1.0
Mn Mn47 1 0.75419000 0.74745500 0.49627000 1.0
Mn Mn48 1 0.11384100 0.08931600 0.24805400 1.0
Mn Mn49 1 0.10760500 0.09327400 0.75179800 1.0
Mn Mn50 1 0.11102600 0.59373700 0.25092300 1.0
Mn Mn51 1 0.10380000 0.59881600 0.74750900 1.0
Mn Mn52 1 0.60756000 0.09037100 0.24977700 1.0
Mn Mn53 1 0.60538000 0.09289200 0.74510600 1.0
Mn Mn54 1 0.61038900 0.59182300 0.25031700 1.0
Mn Mn55 1 0.61637400 0.60329200 0.75400200 1.0
Mn Mn56 1 0.35702500 0.40414600 0.25225800 1.0
Mn Mn57 1 0.36822900 0.40677300 0.75108200 1.0
Mn Mn58 1 0.35679900 0.90404500 0.25326000 1.0
Mn Mn59 1 0.36800500 0.90612600 0.75008400 1.0
Mn Mn60 1 0.85699700 0.40750500 0.25197700 1.0
Mn Mn61 1 0.85947600 0.40988600 0.75218800 1.0
Mn Mn62 1 0.85618900 0.89566900 0.24558900 1.0
Mn Mn63 1 0.85900100 0.90169100 0.75087300 1.0
O O64 1 0.12791400 0.11855800 0.48999700 1.0
O O65 1 0.12336500 0.12081900 0.98614700 1.0
O O66 1 0.12202400 0.62077000 0.48475600 1.0
O O67 1 0.12169700 0.62602200 0.99035400 1.0
O O68 1 0.61978500 0.11738900 0.48363500 1.0
O O69 1 0.62968900 0.11737400 0.99080300 1.0
O O70 1 0.62177900 0.61752400 0.48398000 1.0
O O71 1 0.62676200 0.62330100 0.98565300 1.0
O O72 1 0.13924600 0.38195800 0.01873600 1.0
O O73 1 0.13186700 0.37838800 0.50414200 1.0
O O74 1 0.13968300 0.88432000 0.01585900 1.0
O O75 1 0.13608600 0.87928800 0.50547900 1.0
O O76 1 0.64179800 0.37586300 0.01437900 1.0
O O77 1 0.63404600 0.38182000 0.50665100 1.0
O O78 1 0.64089700 0.88090500 0.01873300 1.0
O O79 1 0.63033400 0.87372900 0.50616900 1.0
O O80 1 0.37203800 0.11358500 0.48510300 1.0
O O81 1 0.37357900 0.11677800 0.99185900 1.0
O O82 1 0.37463300 0.61712300 0.48409500 1.0
O O83 1 0.37482200 0.62955900 0.99443900 1.0
O O84 1 0.87154500 0.11457800 0.48656400 1.0
O O85 1 0.87577800 0.11775100 0.98906700 1.0
O O86 1 0.87112000 0.61582500 0.48389300 1.0
O O87 1 0.87465900 0.61799600 0.98841000 1.0
O O88 1 0.38616600 0.38231100 0.01714800 1.0
O O89 1 0.38454200 0.37948900 0.50533400 1.0
O O90 1 0.38702200 0.88392000 0.01322300 1.0
O O91 1 0.38749900 0.88200400 0.51155000 1.0
O O92 1 0.88616100 0.38272300 0.01252900 1.0
O O93 1 0.88078900 0.38490400 0.50766200 1.0
O O94 1 0.89264000 0.88777600 0.01974800 1.0
O O95 1 0.88348200 0.87703700 0.50339000 1.0
O O96 1 0.08632500 0.09717700 0.12843100 1.0
O O97 1 0.07417300 0.07866200 0.63355500 1.0
O O98 1 0.07739100 0.59299200 0.12842500 1.0
O O99 1 0.06970100 0.58439200 0.62959400 1.0
O O100 1 0.58052400 0.09399200 0.12907200 1.0
O O101 1 0.57430000 0.08338800 0.62863900 1.0
O O102 1 0.58282500 0.59280800 0.12967900 1.0
O O103 1 0.57794600 0.59142000 0.62865700 1.0
O O104 1 0.44378800 0.40880200 0.36660000 1.0
O O105 1 0.44743700 0.41627400 0.87306800 1.0
O O106 1 0.44329400 0.90743000 0.36764900 1.0
O O107 1 0.46002500 0.90881100 0.87475700 1.0
O O108 1 0.94355300 0.41504700 0.36613500 1.0
O O109 1 0.95364600 0.40828400 0.87489500 1.0
O O110 1 0.94526400 0.90865300 0.36222300 1.0
O O111 1 0.95214300 0.90627800 0.87482200 1.0
O O112 1 0.33473100 0.28952200 0.14164100 1.0
O O113 1 0.32456300 0.29232200 0.62826700 1.0
O O114 1 0.33380500 0.79260800 0.14206900 1.0
O O115 1 0.32573300 0.79058400 0.62657000 1.0
O O116 1 0.83903100 0.29169300 0.14172100 1.0
O O117 1 0.82035000 0.29451200 0.62759100 1.0
O O118 1 0.83073600 0.78230400 0.13167300 1.0
O O119 1 0.82128400 0.78753000 0.62611500 1.0
O O120 1 0.19698100 0.21136500 0.36852500 1.0
O O121 1 0.19165400 0.20634300 0.86273500 1.0
O O122 1 0.20249300 0.71499600 0.37042900 1.0
O O123 1 0.19204600 0.71075300 0.86075400 1.0
O O124 1 0.69354800 0.21362000 0.36955800 1.0
O O125 1 0.69084700 0.20322200 0.85930300 1.0
O O126 1 0.69708400 0.71310300 0.36916300 1.0
O O127 1 0.71156900 0.72718900 0.87627500 1.0
O O128 1 0.41883300 0.06836600 0.25041500 1.0
O O129 1 0.42410700 0.07850300 0.74191600 1.0
O O130 1 0.42144800 0.56774400 0.24963300 1.0
O O131 1 0.43449000 0.57999300 0.75845200 1.0
O O132 1 0.92312500 0.05361700 0.23969800 1.0
O O133 1 0.93019700 0.07897000 0.75696300 1.0
O O134 1 0.92023800 0.57075500 0.24939800 1.0
O O135 1 0.92406300 0.58579800 0.75029900 1.0
O O136 1 0.17537900 0.41801400 0.25109700 1.0
O O137 1 0.18271300 0.44314000 0.74947200 1.0
O O138 1 0.17517200 0.91395800 0.25012100 1.0
O O139 1 0.18497900 0.93746400 0.75935000 1.0
O O140 1 0.67507600 0.41687400 0.25010900 1.0
O O141 1 0.67755200 0.43239200 0.76011900 1.0
O O142 1 0.67490000 0.91569200 0.24924800 1.0
O O143 1 0.66963500 0.92777200 0.74915600 1.0
