Sr7CaFe5Co3O20
高熵材料 HEAMP-ID: mp-1076758 · 空间群: P1 (#1)
基础信息
化学式
Sr7CaFe5Co3O20
MP-ID
mp-1076758
元素数
5
位点数
144
密度
4.8143
g/cm³
体积
1,972.14
ų
晶胞参数 a
10.9199
Å
晶胞参数 b
11.3570
Å
晶胞参数 c
17.7496
Å
α 角
108.66
°
β 角
108.01
°
γ 角
89.83
°
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 |
|---|---|---|---|
| 5.56 | 15.9023 | 4.3 | (0,0,1) |
| 11.13 | 7.9511 | 36.3 | (0,0,2) |
| 16.57 | 5.3495 | 1.6 | (0,2,0) |
| 16.58 | 5.3460 | 3.6 | (0,2,-2) |
| 22.56 | 3.9415 | 2.8 | (2,2,-2) |
| 22.63 | 3.9300 | 2.8 | (2,-2,0) |
| 22.94 | 3.8769 | 8.2 | (0,2,2) |
| 22.96 | 3.8728 | 10.7 | (0,2,-4) |
| 25.22 | 3.5318 | 4.2 | (2,2,0) |
| 25.22 | 3.5311 | 1.2 | (2,2,-4) |
| 25.27 | 3.5248 | 1.2 | (2,-2,-2) |
| 25.29 | 3.5214 | 4.1 | (2,-2,2) |
| 31.51 | 2.8392 | 91.7 | (0,4,-2) |
| 31.97 | 2.7994 | 68.9 | (2,2,2) |
| 31.98 | 2.7987 | 70.2 | (2,2,-6) |
| 32.00 | 2.7966 | 70.8 | (2,-2,-4) |
| 32.04 | 2.7932 | 67.8 | (2,-2,4) |
| 32.25 | 2.7761 | 5.8 | (0,2,4) |
| 32.28 | 2.7736 | 4.0 | (0,2,-6) |
| 32.81 | 2.7300 | 100.0 | (4,0,-2) |
| 33.82 | 2.6504 | 4.5 | (0,0,6) |
| 36.05 | 2.4911 | 2.2 | (2,4,-2) |
| 36.06 | 2.4907 | 1.8 | (2,4,-4) |
| 36.14 | 2.4856 | 2.8 | (2,-4,0) |
能量属性
形成能/原子
-2.26295
eV/atom
能量/原子
-7.16746
eV/atom
凸包距离
0.0321
eV/atom
未修正能量
-6.3360
eV/atom
体积/原子
13.70
ų
c/a 比
1.6254
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
133.9869
μB
磁有序
FM
磁性位点数
73
磁化强度/体积
0.067940
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
42.4125
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.640%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0553
越小混合越稳定
VEC
4.528
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.160
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-1076758
参考引用
The crystal structure and related material properties of Sr7CaFe5Co3O20 were obtained from the Materials Project database (MP-ID: mp-1076758, 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_Sr7CaFe5Co3O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.91986077
_cell_length_b 11.35698658
_cell_length_c 17.74962079
_cell_angle_alpha 108.65558747
_cell_angle_beta 108.00882120
_cell_angle_gamma 89.83184066
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr7CaFe5Co3O20
_chemical_formula_sum 'Sr28 Ca4 Fe20 Co12 O80'
_cell_volume 1972.13723728
_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 0.30979300 0.06314100 0.60855200 1.0
Sr Sr1 1 0.30841800 0.56396900 0.60876600 1.0
Sr Sr2 1 0.80489700 0.06313900 0.60894400 1.0
Sr Sr3 1 0.80972900 0.56722400 0.10903200 1.0
Sr Sr4 1 0.80625800 0.56444400 0.60955400 1.0
Sr Sr5 1 0.19939100 0.43594400 0.38973100 1.0
Sr Sr6 1 0.19644200 0.43675700 0.89196900 1.0
Sr Sr7 1 0.20073300 0.93611400 0.38814600 1.0
Sr Sr8 1 0.19950300 0.93616200 0.89334600 1.0
Sr Sr9 1 0.69517600 0.43597900 0.39054200 1.0
Sr Sr10 1 0.70073200 0.44003900 0.89262100 1.0
Sr Sr11 1 0.69426300 0.93476800 0.38971100 1.0
Sr Sr12 1 0.69995300 0.93690200 0.89377600 1.0
Sr Sr13 1 0.05196700 0.29343500 0.10962300 1.0
Sr Sr14 1 0.05263600 0.29639400 0.60808300 1.0
Sr Sr15 1 0.05527600 0.79524900 0.60920100 1.0
Sr Sr16 1 0.55971600 0.29172800 0.10984200 1.0
Sr Sr17 1 0.55642200 0.29561100 0.60851800 1.0
Sr Sr18 1 0.55884900 0.79814200 0.11004700 1.0
Sr Sr19 1 0.56094500 0.79746800 0.60877100 1.0
Sr Sr20 1 0.44558500 0.20186100 0.38713400 1.0
Sr Sr21 1 0.44928900 0.20432700 0.89200000 1.0
Sr Sr22 1 0.45006300 0.70367900 0.38748300 1.0
Sr Sr23 1 0.45099800 0.70688400 0.89325100 1.0
Sr Sr24 1 0.94272400 0.20138300 0.38855900 1.0
Sr Sr25 1 0.94662700 0.20534100 0.89316100 1.0
Sr Sr26 1 0.94485800 0.70224400 0.38949600 1.0
Sr Sr27 1 0.95135100 0.70599800 0.89403800 1.0
Ca Ca28 1 0.30105500 0.06321900 0.10523000 1.0
Ca Ca29 1 0.29982400 0.56741800 0.10553600 1.0
Ca Ca30 1 0.80230500 0.06520400 0.10480700 1.0
Ca Ca31 1 0.05416700 0.78912900 0.10546900 1.0
Fe Fe32 1 0.00124600 0.00096300 0.49857300 1.0
Fe Fe33 1 0.00143100 0.49835100 0.49920500 1.0
Fe Fe34 1 0.25710900 0.25198900 0.00575100 1.0
Fe Fe35 1 0.25409500 0.24963700 0.49972200 1.0
Fe Fe36 1 0.10359500 0.08597300 0.24572300 1.0
Fe Fe37 1 0.10854500 0.09107800 0.75031500 1.0
Fe Fe38 1 0.11138500 0.59332400 0.25025000 1.0
Fe Fe39 1 0.10855500 0.59070200 0.75005100 1.0
Fe Fe40 1 0.60535700 0.09002200 0.25020100 1.0
Fe Fe41 1 0.60868800 0.09140100 0.75123100 1.0
Fe Fe42 1 0.60254100 0.58792800 0.24521300 1.0
Fe Fe43 1 0.60851400 0.59146700 0.75007800 1.0
Fe Fe44 1 0.35585600 0.40751200 0.24594700 1.0
Fe Fe45 1 0.35751000 0.40897800 0.74959500 1.0
Fe Fe46 1 0.35127200 0.90658700 0.24421500 1.0
Fe Fe47 1 0.35864700 0.90827100 0.74919300 1.0
Fe Fe48 1 0.85808800 0.40742900 0.25026000 1.0
Fe Fe49 1 0.85668700 0.40804200 0.74698200 1.0
Fe Fe50 1 0.85979000 0.91294800 0.24925000 1.0
Fe Fe51 1 0.86037600 0.91071500 0.75262200 1.0
Co Co52 1 0.00836800 0.00154000 0.00670000 1.0
Co Co53 1 0.00826200 0.50402400 0.00580300 1.0
Co Co54 1 0.50777600 0.00189000 0.00406100 1.0
Co Co55 1 0.50671100 0.00101200 0.49923800 1.0
Co Co56 1 0.50846300 0.50412200 0.00582200 1.0
Co Co57 1 0.51024600 0.50007300 0.50155400 1.0
Co Co58 1 0.25856300 0.75346900 0.00662500 1.0
Co Co59 1 0.25419000 0.74780900 0.49900900 1.0
Co Co60 1 0.75563200 0.24982900 0.00123400 1.0
Co Co61 1 0.75106900 0.24937900 0.49943900 1.0
Co Co62 1 0.76010100 0.75484900 0.00579600 1.0
Co Co63 1 0.75464300 0.75004500 0.49982000 1.0
O O64 1 0.12355100 0.12085800 0.49197600 1.0
O O65 1 0.12669600 0.12303200 0.99461600 1.0
O O66 1 0.12278600 0.61812400 0.49074500 1.0
O O67 1 0.12880900 0.62283100 0.99621600 1.0
O O68 1 0.62063500 0.12057500 0.49234300 1.0
O O69 1 0.62498600 0.12349100 0.99432800 1.0
O O70 1 0.62275500 0.62308300 0.49109000 1.0
O O71 1 0.62625500 0.62513900 0.99204300 1.0
O O72 1 0.13505800 0.38186400 0.01318400 1.0
O O73 1 0.13001100 0.37477300 0.50658300 1.0
O O74 1 0.13787900 0.88224500 0.01767100 1.0
O O75 1 0.13938500 0.87292000 0.50653000 1.0
O O76 1 0.62705000 0.38483900 0.00805800 1.0
O O77 1 0.62825000 0.37758200 0.50638200 1.0
O O78 1 0.63816200 0.88474100 0.01346300 1.0
O O79 1 0.63719400 0.87603400 0.50774100 1.0
O O80 1 0.37270100 0.12259400 0.49087400 1.0
O O81 1 0.37605200 0.11994500 0.99470700 1.0
O O82 1 0.37537600 0.62465900 0.49259100 1.0
O O83 1 0.38143000 0.61406400 0.99568600 1.0
O O84 1 0.86974300 0.12118300 0.49171100 1.0
O O85 1 0.87535500 0.11734200 0.99478500 1.0
O O86 1 0.87191100 0.62064900 0.49178400 1.0
O O87 1 0.88017100 0.62316700 0.99452500 1.0
O O88 1 0.38184400 0.38310700 0.01340800 1.0
O O89 1 0.38002400 0.38059300 0.50537900 1.0
O O90 1 0.38455500 0.88467900 0.01285300 1.0
O O91 1 0.39121700 0.88759000 0.50569700 1.0
O O92 1 0.88324100 0.38365800 0.01009800 1.0
O O93 1 0.87673700 0.37742800 0.50606700 1.0
O O94 1 0.88936200 0.88453300 0.01785100 1.0
O O95 1 0.88402700 0.87770000 0.50593500 1.0
O O96 1 0.09410900 0.09883200 0.14196600 1.0
O O97 1 0.07964900 0.09001200 0.63768900 1.0
O O98 1 0.09132100 0.60821700 0.14508000 1.0
O O99 1 0.07894300 0.58970200 0.63785600 1.0
O O100 1 0.59535300 0.09889200 0.14598400 1.0
O O101 1 0.58391000 0.09593300 0.64164300 1.0
O O102 1 0.58711400 0.59530700 0.13845800 1.0
O O103 1 0.58115500 0.59303700 0.63874100 1.0
O O104 1 0.44141100 0.40711600 0.35651500 1.0
O O105 1 0.44034100 0.40231400 0.85720900 1.0
O O106 1 0.43808600 0.90814600 0.35520600 1.0
O O107 1 0.44279200 0.90149700 0.85657000 1.0
O O108 1 0.93920200 0.40689800 0.36176800 1.0
O O109 1 0.94215700 0.39809900 0.85262500 1.0
O O110 1 0.94435100 0.91269900 0.36162100 1.0
O O111 1 0.94379700 0.90444000 0.86058100 1.0
O O112 1 0.33190900 0.28455300 0.13960000 1.0
O O113 1 0.33056500 0.29614500 0.63853800 1.0
O O114 1 0.33850500 0.78437000 0.14127200 1.0
O O115 1 0.33313700 0.79647000 0.63854300 1.0
O O116 1 0.83370900 0.28835800 0.14406700 1.0
O O117 1 0.82223200 0.29787600 0.63278500 1.0
O O118 1 0.84065600 0.79523200 0.14419600 1.0
O O119 1 0.83708600 0.79563300 0.64500800 1.0
O O120 1 0.18764600 0.19757200 0.35709600 1.0
O O121 1 0.19253100 0.20295200 0.86048600 1.0
O O122 1 0.19568500 0.70398600 0.36095900 1.0
O O123 1 0.19257600 0.70236200 0.85871400 1.0
O O124 1 0.68333800 0.20006400 0.36430100 1.0
O O125 1 0.69050100 0.20519300 0.85978700 1.0
O O126 1 0.68558000 0.70257400 0.35283500 1.0
O O127 1 0.69366700 0.70415000 0.85787100 1.0
O O128 1 0.42325000 0.06005300 0.24026100 1.0
O O129 1 0.43155900 0.06365200 0.74968000 1.0
O O130 1 0.42257000 0.56025400 0.23976900 1.0
O O131 1 0.43232200 0.56380100 0.75024300 1.0
O O132 1 0.92375000 0.06619600 0.24201800 1.0
O O133 1 0.93302100 0.06517500 0.75070800 1.0
O O134 1 0.93542700 0.55947700 0.24905000 1.0
O O135 1 0.93275300 0.56323200 0.75025500 1.0
O O136 1 0.18209700 0.43689500 0.24881000 1.0
O O137 1 0.18070800 0.43509300 0.74945100 1.0
O O138 1 0.17154000 0.92667800 0.24128400 1.0
O O139 1 0.18226400 0.93654600 0.75023800 1.0
O O140 1 0.68197600 0.43681200 0.24979400 1.0
O O141 1 0.68211500 0.43644200 0.74929800 1.0
O O142 1 0.68404700 0.93806300 0.25102100 1.0
O O143 1 0.68312100 0.93731900 0.75121200 1.0
