SrCa7TiMn7O20
高熵材料 HEAMP-ID: mp-1077688 · 空间群: P1 (#1)
基础信息
化学式
SrCa7TiMn7O20
MP-ID
mp-1077688
元素数
5
位点数
144
密度
3.9700
g/cm³
体积
1,874.85
ų
晶胞参数 a
10.9041
Å
晶胞参数 b
11.1622
Å
晶胞参数 c
17.2533
Å
α 角
108.80
°
β 角
108.30
°
γ 角
90.14
°
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 |
|---|---|---|---|
| 5.74 | 15.4037 | 9.4 | (0,0,1) |
| 8.42 | 10.4961 | 2.9 | (0,1,0) |
| 8.60 | 10.2839 | 1.3 | (1,0,0) |
| 11.49 | 7.7019 | 32.1 | (0,0,2) |
| 11.71 | 7.5591 | 1.2 | (0,1,1) |
| 16.89 | 5.2481 | 2.2 | (0,2,0) |
| 16.90 | 5.2465 | 6.0 | (0,2,-2) |
| 22.77 | 3.9048 | 6.8 | (2,-2,0) |
| 22.83 | 3.8952 | 6.7 | (2,2,-2) |
| 23.10 | 3.8509 | 8.4 | (0,0,4) |
| 23.54 | 3.7796 | 7.8 | (0,2,2) |
| 23.55 | 3.7778 | 9.5 | (0,2,-4) |
| 25.57 | 3.4838 | 1.2 | (2,-2,2) |
| 25.58 | 3.4818 | 3.4 | (2,-2,-2) |
| 25.61 | 3.4778 | 1.2 | (2,2,0) |
| 25.64 | 3.4741 | 3.5 | (2,2,-4) |
| 32.07 | 2.7906 | 87.9 | (0,4,-2) |
| 32.65 | 2.7429 | 56.7 | (2,-2,4) |
| 32.67 | 2.7409 | 54.9 | (2,-2,-4) |
| 32.68 | 2.7404 | 55.8 | (2,2,2) |
| 32.72 | 2.7367 | 55.2 | (2,2,-6) |
| 32.85 | 2.7260 | 100.0 | (4,0,-2) |
| 33.21 | 2.6976 | 8.3 | (0,2,4) |
| 33.22 | 2.6966 | 6.2 | (0,2,-6) |
能量属性
形成能/原子
-2.69471
eV/atom
能量/原子
-7.88139
eV/atom
凸包距离
0.0741
eV/atom
未修正能量
-7.1754
eV/atom
体积/原子
13.02
ų
c/a 比
1.5823
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
115.6730
μB
磁有序
FM
磁性位点数
28
磁化强度/体积
0.061700
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
1.1625
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.6649
J/mol·K
Ω 参数
0.5312
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.076%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0935
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
-11.384
kJ/mol 且负值为放热混合
熵归一化
0.7223
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-1077688
参考引用
The crystal structure and related material properties of SrCa7TiMn7O20 were obtained from the Materials Project database (MP-ID: mp-1077688, 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_SrCa7TiMn7O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.90412937
_cell_length_b 11.16223264
_cell_length_c 17.25334452
_cell_angle_alpha 108.80160099
_cell_angle_beta 108.29550752
_cell_angle_gamma 90.14158676
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCa7TiMn7O20
_chemical_formula_sum 'Sr4 Ca28 Ti4 Mn28 O80'
_cell_volume 1874.84569843
_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 0.30978100 0.56161800 0.60973200 1.0
Sr Sr1 1 0.05724900 0.29726400 0.60991700 1.0
Sr Sr2 1 0.56145300 0.30012900 0.61116600 1.0
Sr Sr3 1 0.44666900 0.20200100 0.88802900 1.0
Ca Ca4 1 0.30583200 0.06652800 0.11243800 1.0
Ca Ca5 1 0.30432000 0.05965900 0.60347000 1.0
Ca Ca6 1 0.31070400 0.56569500 0.11105300 1.0
Ca Ca7 1 0.80737800 0.06910600 0.11297000 1.0
Ca Ca8 1 0.80543800 0.06193500 0.60491600 1.0
Ca Ca9 1 0.80441100 0.56286700 0.11208800 1.0
Ca Ca10 1 0.80517500 0.56500600 0.60614100 1.0
Ca Ca11 1 0.19961700 0.43540900 0.39233700 1.0
Ca Ca12 1 0.19996800 0.43656600 0.89308900 1.0
Ca Ca13 1 0.19655500 0.93428700 0.39151600 1.0
Ca Ca14 1 0.19326000 0.93616700 0.88925400 1.0
Ca Ca15 1 0.69987300 0.43540100 0.39283100 1.0
Ca Ca16 1 0.69489700 0.43266300 0.89156500 1.0
Ca Ca17 1 0.70028100 0.93520300 0.39097300 1.0
Ca Ca18 1 0.69656800 0.93806700 0.88943300 1.0
Ca Ca19 1 0.05795800 0.29573800 0.11158000 1.0
Ca Ca20 1 0.06052300 0.79468100 0.11132400 1.0
Ca Ca21 1 0.05533200 0.79599300 0.60669200 1.0
Ca Ca22 1 0.55682400 0.29816100 0.11140200 1.0
Ca Ca23 1 0.55217600 0.79368400 0.11257800 1.0
Ca Ca24 1 0.55661300 0.79484500 0.60687200 1.0
Ca Ca25 1 0.44863400 0.20607000 0.39218900 1.0
Ca Ca26 1 0.44923400 0.70547600 0.39207600 1.0
Ca Ca27 1 0.44124700 0.70258200 0.89136800 1.0
Ca Ca28 1 0.94738500 0.20430500 0.39077800 1.0
Ca Ca29 1 0.94857800 0.20520900 0.88892400 1.0
Ca Ca30 1 0.94913100 0.70509500 0.39168100 1.0
Ca Ca31 1 0.94835400 0.70559900 0.88966200 1.0
Ti Ti32 1 0.00646100 0.00133100 0.00069900 1.0
Ti Ti33 1 0.00586700 0.50018900 0.00003300 1.0
Ti Ti34 1 0.50567900 0.00096500 0.00229300 1.0
Ti Ti35 1 0.75562200 0.75106900 0.00217100 1.0
Mn Mn36 1 0.00519500 0.99610200 0.49742000 1.0
Mn Mn37 1 0.00381500 0.49992200 0.49763900 1.0
Mn Mn38 1 0.50593000 0.99813900 0.49813200 1.0
Mn Mn39 1 0.50702000 0.50178900 0.00157500 1.0
Mn Mn40 1 0.50662500 0.50122100 0.49826800 1.0
Mn Mn41 1 0.25559500 0.25108000 0.00163200 1.0
Mn Mn42 1 0.25437700 0.24825300 0.49631000 1.0
Mn Mn43 1 0.25486000 0.75133900 0.00062100 1.0
Mn Mn44 1 0.25652300 0.74952300 0.49828400 1.0
Mn Mn45 1 0.75719800 0.24968100 0.00110900 1.0
Mn Mn46 1 0.75533800 0.24864200 0.49758700 1.0
Mn Mn47 1 0.75678600 0.74974200 0.49903700 1.0
Mn Mn48 1 0.10929400 0.09371100 0.24974800 1.0
Mn Mn49 1 0.10288500 0.09314300 0.74713900 1.0
Mn Mn50 1 0.11186400 0.59509200 0.25057700 1.0
Mn Mn51 1 0.10654600 0.59913100 0.74909800 1.0
Mn Mn52 1 0.61010700 0.09501500 0.25069600 1.0
Mn Mn53 1 0.60912000 0.09261600 0.74560400 1.0
Mn Mn54 1 0.61274200 0.59567800 0.25198100 1.0
Mn Mn55 1 0.61587500 0.60192800 0.75369300 1.0
Mn Mn56 1 0.35907500 0.40459200 0.25230200 1.0
Mn Mn57 1 0.36355500 0.40426400 0.75194200 1.0
Mn Mn58 1 0.35963400 0.90477100 0.25296900 1.0
Mn Mn59 1 0.36160200 0.90432400 0.74847300 1.0
Mn Mn60 1 0.85890400 0.40339600 0.25215100 1.0
Mn Mn61 1 0.86233500 0.40474500 0.75104900 1.0
Mn Mn62 1 0.85760200 0.90422200 0.24984300 1.0
Mn Mn63 1 0.86080600 0.90418400 0.74868300 1.0
O O64 1 0.12335900 0.11718300 0.48603800 1.0
O O65 1 0.12248000 0.11965200 0.98500600 1.0
O O66 1 0.12128500 0.62040300 0.48531500 1.0
O O67 1 0.12264900 0.62049200 0.98599500 1.0
O O68 1 0.62182100 0.11700700 0.48387100 1.0
O O69 1 0.62801300 0.11681600 0.98931600 1.0
O O70 1 0.62282000 0.61967300 0.48457100 1.0
O O71 1 0.62459000 0.62156700 0.98634400 1.0
O O72 1 0.14033400 0.38032200 0.01721300 1.0
O O73 1 0.13035000 0.37724400 0.50482000 1.0
O O74 1 0.13858100 0.88307000 0.01535400 1.0
O O75 1 0.13675300 0.87993400 0.51300900 1.0
O O76 1 0.64091800 0.37602900 0.01409100 1.0
O O77 1 0.63608500 0.38073700 0.50795900 1.0
O O78 1 0.63927700 0.88082800 0.01751100 1.0
O O79 1 0.63644900 0.87837000 0.51167700 1.0
O O80 1 0.37292300 0.11423300 0.48663100 1.0
O O81 1 0.37096200 0.11638900 0.98973600 1.0
O O82 1 0.37370400 0.61653600 0.48362500 1.0
O O83 1 0.37021200 0.62362600 0.98923800 1.0
O O84 1 0.87235100 0.11393300 0.48455000 1.0
O O85 1 0.87481600 0.11693000 0.98682000 1.0
O O86 1 0.87256800 0.61728000 0.48469700 1.0
O O87 1 0.87388400 0.61468700 0.98419600 1.0
O O88 1 0.38555000 0.38391200 0.01434400 1.0
O O89 1 0.38462300 0.38001000 0.50654700 1.0
O O90 1 0.38798400 0.88344100 0.01424500 1.0
O O91 1 0.38769700 0.88236800 0.51209500 1.0
O O92 1 0.88696600 0.38311500 0.01284200 1.0
O O93 1 0.88262900 0.38494200 0.51021300 1.0
O O94 1 0.89003300 0.88657600 0.01724300 1.0
O O95 1 0.88772000 0.88219800 0.51382700 1.0
O O96 1 0.08142900 0.09604000 0.12803900 1.0
O O97 1 0.07617000 0.08344700 0.63093800 1.0
O O98 1 0.07844600 0.59403700 0.12740100 1.0
O O99 1 0.07348500 0.58904000 0.63135800 1.0
O O100 1 0.57842400 0.09503400 0.12801300 1.0
O O101 1 0.58062500 0.08377600 0.62961200 1.0
O O102 1 0.57976400 0.59351400 0.12954000 1.0
O O103 1 0.57839900 0.59193200 0.62921000 1.0
O O104 1 0.44629400 0.40899600 0.36689300 1.0
O O105 1 0.44879200 0.41399300 0.87077300 1.0
O O106 1 0.44586500 0.90733700 0.36790000 1.0
O O107 1 0.45361200 0.90724600 0.87316600 1.0
O O108 1 0.94403300 0.40914000 0.36708400 1.0
O O109 1 0.95774900 0.40508100 0.87394200 1.0
O O110 1 0.94975600 0.90312600 0.37046000 1.0
O O111 1 0.95230400 0.90538500 0.87253100 1.0
O O112 1 0.33436100 0.29016400 0.14028300 1.0
O O113 1 0.32196700 0.29353500 0.63175400 1.0
O O114 1 0.33112700 0.79229500 0.13959900 1.0
O O115 1 0.32798600 0.78906000 0.62669700 1.0
O O116 1 0.83603100 0.29184700 0.13927700 1.0
O O117 1 0.82147300 0.28424000 0.62707500 1.0
O O118 1 0.83376200 0.77954700 0.12744200 1.0
O O119 1 0.82875900 0.78354500 0.62715400 1.0
O O120 1 0.19917400 0.21213200 0.36938100 1.0
O O121 1 0.18738700 0.20846700 0.85997300 1.0
O O122 1 0.20035100 0.71592500 0.37109300 1.0
O O123 1 0.19274700 0.71385400 0.86188000 1.0
O O124 1 0.70003700 0.21490200 0.37078600 1.0
O O125 1 0.69305300 0.20507400 0.85999100 1.0
O O126 1 0.69963700 0.71623200 0.37187700 1.0
O O127 1 0.70783000 0.72434300 0.87495300 1.0
O O128 1 0.41920100 0.07131100 0.25052300 1.0
O O129 1 0.42504900 0.07574400 0.74177900 1.0
O O130 1 0.42161900 0.57017500 0.25005500 1.0
O O131 1 0.43154000 0.57323500 0.75730300 1.0
O O132 1 0.91989700 0.07891600 0.24988300 1.0
O O133 1 0.92115600 0.08238000 0.74818000 1.0
O O134 1 0.92117200 0.56867200 0.25004700 1.0
O O135 1 0.92663900 0.58124500 0.74943500 1.0
O O136 1 0.17628100 0.41897100 0.25068400 1.0
O O137 1 0.18092800 0.43852900 0.75776800 1.0
O O138 1 0.17533500 0.91830800 0.25052200 1.0
O O139 1 0.17173400 0.93019000 0.75075300 1.0
O O140 1 0.67533600 0.41917600 0.25050500 1.0
O O141 1 0.67951100 0.43205400 0.75945000 1.0
O O142 1 0.66791500 0.91909500 0.24946900 1.0
O O143 1 0.67121700 0.92739700 0.74983200 1.0
