Sr4Ca4TiMn7O20
高熵材料 HEAMP-ID: mp-1099799 · 空间群: P1 (#1)
基础信息
化学式
Sr4Ca4TiMn7O20
MP-ID
mp-1099799
元素数
5
位点数
144
密度
4.3077
g/cm³
体积
1,947.77
ų
晶胞参数 a
11.0431
Å
晶胞参数 b
11.2333
Å
晶胞参数 c
17.5756
Å
α 角
108.67
°
β 角
108.35
°
γ 角
90.08
°
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 |
|---|---|---|---|
| 5.63 | 15.7015 | 32.5 | (0,0,1) |
| 8.36 | 10.5734 | 3.3 | (0,1,0) |
| 11.23 | 7.8806 | 1.6 | (1,-1,0) |
| 11.27 | 7.8507 | 32.1 | (0,0,2) |
| 11.55 | 7.6622 | 2.8 | (0,1,-2) |
| 12.57 | 7.0401 | 1.1 | (1,1,-2) |
| 16.18 | 5.4795 | 1.2 | (0,1,2) |
| 16.76 | 5.2903 | 3.5 | (0,2,-2) |
| 16.77 | 5.2867 | 3.2 | (0,2,0) |
| 16.94 | 5.2338 | 1.4 | (0,0,3) |
| 19.85 | 4.4739 | 1.1 | (2,1,0) |
| 22.57 | 3.9403 | 1.0 | (2,-2,0) |
| 22.60 | 3.9347 | 1.1 | (2,2,-2) |
| 23.22 | 3.8311 | 6.6 | (0,2,-4) |
| 23.24 | 3.8270 | 7.4 | (0,2,2) |
| 23.27 | 3.8220 | 1.3 | (2,-2,-1) |
| 23.28 | 3.8216 | 1.5 | (2,-2,1) |
| 23.30 | 3.8182 | 1.3 | (2,2,-3) |
| 23.32 | 3.8152 | 1.5 | (2,2,-1) |
| 25.29 | 3.5219 | 1.4 | (2,-2,-2) |
| 25.29 | 3.5213 | 3.1 | (2,-2,2) |
| 25.30 | 3.5200 | 1.6 | (2,2,-4) |
| 25.34 | 3.5153 | 3.1 | (2,2,0) |
| 28.35 | 3.1482 | 1.2 | (2,-2,-3) |
能量属性
形成能/原子
-2.68064
eV/atom
能量/原子
-7.84122
eV/atom
凸包距离
0.0641
eV/atom
未修正能量
-7.1352
eV/atom
体积/原子
13.53
ų
c/a 比
1.5916
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
115.5522
μB
磁有序
FM
磁性位点数
28
磁化强度/体积
0.059330
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
1.2328
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.2494
J/mol·K
Ω 参数
0.5356
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.337%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0992
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
-11.870
kJ/mol 且负值为放热混合
熵归一化
0.7660
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-1099799
参考引用
The crystal structure and related material properties of Sr4Ca4TiMn7O20 were obtained from the Materials Project database (MP-ID: mp-1099799, 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_Sr4Ca4TiMn7O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.04307132
_cell_length_b 11.23330452
_cell_length_c 17.57557555
_cell_angle_alpha 108.66744887
_cell_angle_beta 108.35454522
_cell_angle_gamma 90.08077499
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Ca4TiMn7O20
_chemical_formula_sum 'Sr16 Ca16 Ti4 Mn28 O80'
_cell_volume 1947.76854926
_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 0.30967300 0.56121900 0.61049100 1.0
Sr Sr1 1 0.80673500 0.05811200 0.60791400 1.0
Sr Sr2 1 0.80697800 0.56075100 0.61033600 1.0
Sr Sr3 1 0.19750200 0.43913300 0.38885200 1.0
Sr Sr4 1 0.19944600 0.44061100 0.89108600 1.0
Sr Sr5 1 0.69723100 0.43937900 0.38848200 1.0
Sr Sr6 1 0.69845400 0.93823800 0.38792600 1.0
Sr Sr7 1 0.69807900 0.93896500 0.88981900 1.0
Sr Sr8 1 0.05879800 0.29725700 0.60879600 1.0
Sr Sr9 1 0.05990600 0.80138500 0.60996500 1.0
Sr Sr10 1 0.55840400 0.30057900 0.61020800 1.0
Sr Sr11 1 0.55716900 0.79951700 0.60915700 1.0
Sr Sr12 1 0.44667800 0.19962800 0.38883500 1.0
Sr Sr13 1 0.44675100 0.20243700 0.88837100 1.0
Sr Sr14 1 0.94869200 0.19750900 0.38814400 1.0
Sr Sr15 1 0.94694300 0.20142900 0.88928300 1.0
Ca Ca16 1 0.30565700 0.06581500 0.10910700 1.0
Ca Ca17 1 0.30569000 0.06004400 0.60382200 1.0
Ca Ca18 1 0.31052800 0.56635200 0.10999900 1.0
Ca Ca19 1 0.80582400 0.06781600 0.10987200 1.0
Ca Ca20 1 0.80358500 0.56262200 0.11098600 1.0
Ca Ca21 1 0.19881600 0.93489200 0.39352800 1.0
Ca Ca22 1 0.19599700 0.93565500 0.89133500 1.0
Ca Ca23 1 0.69547700 0.43482500 0.89239800 1.0
Ca Ca24 1 0.05592000 0.29257800 0.10884600 1.0
Ca Ca25 1 0.05933700 0.79512400 0.10957000 1.0
Ca Ca26 1 0.55597900 0.29538800 0.10775300 1.0
Ca Ca27 1 0.55122700 0.79316800 0.10901800 1.0
Ca Ca28 1 0.44776600 0.70624900 0.39366000 1.0
Ca Ca29 1 0.44237000 0.70132800 0.89185400 1.0
Ca Ca30 1 0.95147100 0.70676700 0.39310000 1.0
Ca Ca31 1 0.95033300 0.70587800 0.89386100 1.0
Ti Ti32 1 0.00822400 0.00016700 0.00295400 1.0
Ti Ti33 1 0.00652500 0.50442500 0.00512300 1.0
Ti Ti34 1 0.50268400 0.99883200 0.99945500 1.0
Ti Ti35 1 0.75407700 0.74856800 0.00207700 1.0
Mn Mn36 1 0.00609200 0.99665100 0.49774700 1.0
Mn Mn37 1 0.00367000 0.50025700 0.49859600 1.0
Mn Mn38 1 0.50307800 0.99872300 0.49859200 1.0
Mn Mn39 1 0.50601000 0.50058300 0.00229500 1.0
Mn Mn40 1 0.50447700 0.50131000 0.49947400 1.0
Mn Mn41 1 0.25593300 0.25153200 0.00287500 1.0
Mn Mn42 1 0.25410400 0.24806100 0.49789500 1.0
Mn Mn43 1 0.25558600 0.75215000 0.00198500 1.0
Mn Mn44 1 0.25514200 0.75023400 0.49869900 1.0
Mn Mn45 1 0.75640700 0.25206900 0.00316700 1.0
Mn Mn46 1 0.75441100 0.24965400 0.49954200 1.0
Mn Mn47 1 0.75491000 0.74816600 0.49872500 1.0
Mn Mn48 1 0.10816400 0.09116200 0.24685900 1.0
Mn Mn49 1 0.11212000 0.09502800 0.74965100 1.0
Mn Mn50 1 0.10963400 0.59903500 0.24887500 1.0
Mn Mn51 1 0.11109400 0.59968100 0.75069200 1.0
Mn Mn52 1 0.60713800 0.09290000 0.24434000 1.0
Mn Mn53 1 0.60659500 0.09830100 0.74728100 1.0
Mn Mn54 1 0.60898200 0.59559600 0.24886800 1.0
Mn Mn55 1 0.61449800 0.59869000 0.75480600 1.0
Mn Mn56 1 0.35758500 0.40531700 0.24884400 1.0
Mn Mn57 1 0.36417500 0.40302300 0.75080500 1.0
Mn Mn58 1 0.35638700 0.90166200 0.25010200 1.0
Mn Mn59 1 0.36120100 0.90404700 0.75031600 1.0
Mn Mn60 1 0.86016500 0.40533300 0.24947200 1.0
Mn Mn61 1 0.86129600 0.40768200 0.75570100 1.0
Mn Mn62 1 0.86085900 0.89952100 0.24595100 1.0
Mn Mn63 1 0.86629600 0.90210100 0.75166400 1.0
O O64 1 0.12784900 0.11635100 0.49148500 1.0
O O65 1 0.12702500 0.11851400 0.99090400 1.0
O O66 1 0.12078600 0.62344900 0.48847200 1.0
O O67 1 0.12182000 0.62538000 0.99029000 1.0
O O68 1 0.62330700 0.12104600 0.49210100 1.0
O O69 1 0.62520400 0.12032600 0.99439600 1.0
O O70 1 0.62110000 0.62247800 0.48831600 1.0
O O71 1 0.62785900 0.62341500 0.98829900 1.0
O O72 1 0.13410900 0.38423600 0.01525600 1.0
O O73 1 0.13221700 0.37710800 0.50665400 1.0
O O74 1 0.13744500 0.88142500 0.01359900 1.0
O O75 1 0.13661300 0.88056800 0.50791800 1.0
O O76 1 0.64045600 0.37827000 0.01378400 1.0
O O77 1 0.63054400 0.37830000 0.50520500 1.0
O O78 1 0.63907800 0.87979400 0.01595800 1.0
O O79 1 0.62838300 0.87432800 0.50318700 1.0
O O80 1 0.37146900 0.11465800 0.49062800 1.0
O O81 1 0.37442400 0.11345500 0.99132500 1.0
O O82 1 0.37521500 0.62129000 0.48777800 1.0
O O83 1 0.37478100 0.62818800 0.99305900 1.0
O O84 1 0.87720300 0.11808600 0.49261000 1.0
O O85 1 0.87794400 0.11990300 0.99390300 1.0
O O86 1 0.87526400 0.62114200 0.48921100 1.0
O O87 1 0.87578900 0.61781800 0.98735800 1.0
O O88 1 0.38354500 0.37985300 0.01466600 1.0
O O89 1 0.38195300 0.37941400 0.50680500 1.0
O O90 1 0.38793900 0.88299800 0.01423500 1.0
O O91 1 0.38111600 0.88243200 0.50754900 1.0
O O92 1 0.88593800 0.38777400 0.01390600 1.0
O O93 1 0.88188900 0.37988800 0.50605300 1.0
O O94 1 0.89084400 0.88377000 0.01512000 1.0
O O95 1 0.88416500 0.87651600 0.50444200 1.0
O O96 1 0.08176200 0.09157800 0.12835200 1.0
O O97 1 0.08044900 0.08096400 0.63361300 1.0
O O98 1 0.07462700 0.59699400 0.12732500 1.0
O O99 1 0.07303400 0.58507700 0.63410500 1.0
O O100 1 0.57744500 0.09179200 0.13003400 1.0
O O101 1 0.57349800 0.08333500 0.63150800 1.0
O O102 1 0.58113300 0.59819700 0.13730200 1.0
O O103 1 0.57530900 0.58521000 0.63325100 1.0
O O104 1 0.43775200 0.41485400 0.36342300 1.0
O O105 1 0.44485000 0.41179700 0.86491700 1.0
O O106 1 0.43955900 0.91054100 0.36538200 1.0
O O107 1 0.45093200 0.90748000 0.87542400 1.0
O O108 1 0.93817800 0.41491800 0.36451100 1.0
O O109 1 0.94607900 0.41553500 0.87244800 1.0
O O110 1 0.94785700 0.90626000 0.36729700 1.0
O O111 1 0.95030300 0.90849400 0.87449000 1.0
O O112 1 0.33480200 0.28900700 0.14022600 1.0
O O113 1 0.32658000 0.29398000 0.63573300 1.0
O O114 1 0.32944000 0.78907800 0.13999900 1.0
O O115 1 0.32164600 0.79282200 0.62844400 1.0
O O116 1 0.83834500 0.29137600 0.14053600 1.0
O O117 1 0.82586800 0.30546900 0.64020800 1.0
O O118 1 0.83215400 0.77847000 0.12582000 1.0
O O119 1 0.82367700 0.79698800 0.63041400 1.0
O O120 1 0.18826400 0.19942200 0.36516900 1.0
O O121 1 0.18942200 0.20473300 0.86210700 1.0
O O122 1 0.19834300 0.71084900 0.36940700 1.0
O O123 1 0.19551400 0.71176000 0.86188500 1.0
O O124 1 0.68612800 0.19335700 0.35924900 1.0
O O125 1 0.68773000 0.20809600 0.86088400 1.0
O O126 1 0.69350100 0.69695900 0.36387600 1.0
O O127 1 0.70606600 0.71326700 0.87544100 1.0
O O128 1 0.42458700 0.06224500 0.24164200 1.0
O O129 1 0.42728400 0.07126000 0.74366100 1.0
O O130 1 0.42972100 0.57233100 0.24865000 1.0
O O131 1 0.43296400 0.57109400 0.75840300 1.0
O O132 1 0.92449100 0.06734000 0.24057300 1.0
O O133 1 0.93729800 0.06964300 0.75024100 1.0
O O134 1 0.92411200 0.56843300 0.24855000 1.0
O O135 1 0.93838400 0.57450200 0.75911700 1.0
O O136 1 0.17950400 0.42454500 0.24092700 1.0
O O137 1 0.18570500 0.43837900 0.75121800 1.0
O O138 1 0.17884000 0.92165900 0.24844000 1.0
O O139 1 0.18334400 0.93641800 0.75957300 1.0
O O140 1 0.67464400 0.42637000 0.24075200 1.0
O O141 1 0.68627800 0.43070800 0.75875500 1.0
O O142 1 0.67383300 0.92928400 0.24048000 1.0
O O143 1 0.68655600 0.94384200 0.75196500 1.0
