Sr3Ca5Fe5Co3O20
高熵材料 HEAMP-ID: mp-1076614 · 空间群: P1 (#1)
基础信息
化学式
Sr3Ca5Fe5Co3O20
MP-ID
mp-1076614
元素数
5
位点数
144
密度
4.3713
g/cm³
体积
1,883.05
ų
晶胞参数 a
10.8084
Å
晶胞参数 b
11.2766
Å
晶胞参数 c
17.3177
Å
α 角
109.05
°
β 角
108.22
°
γ 角
89.94
°
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 | 15.4498 | 13.3 | (0,0,1) |
| 8.35 | 10.5912 | 2.3 | (0,1,0) |
| 8.67 | 10.2031 | 1.1 | (1,0,-1) |
| 11.35 | 7.7992 | 1.7 | (1,-1,0) |
| 11.46 | 7.7249 | 34.1 | (0,0,2) |
| 11.63 | 7.6073 | 1.2 | (0,1,-2) |
| 12.70 | 6.9695 | 1.1 | (1,1,-2) |
| 16.15 | 5.4890 | 1.2 | (1,-1,2) |
| 16.74 | 5.2976 | 3.5 | (0,2,-2) |
| 16.74 | 5.2956 | 3.1 | (0,2,0) |
| 17.22 | 5.1499 | 1.3 | (0,0,3) |
| 22.78 | 3.9034 | 2.3 | (2,2,-2) |
| 22.80 | 3.8996 | 2.2 | (2,-2,0) |
| 23.03 | 3.8624 | 4.5 | (0,0,4) |
| 23.39 | 3.8036 | 12.0 | (0,2,-4) |
| 23.40 | 3.8014 | 11.6 | (0,2,2) |
| 23.50 | 3.7850 | 1.3 | (2,2,-3) |
| 23.51 | 3.7839 | 1.2 | (2,2,-1) |
| 23.53 | 3.7812 | 1.4 | (2,-2,1) |
| 23.53 | 3.7808 | 1.0 | (2,-2,-1) |
| 25.56 | 3.4847 | 2.4 | (2,2,-4) |
| 25.58 | 3.4830 | 2.4 | (2,2,0) |
| 25.59 | 3.4815 | 2.4 | (2,-2,2) |
| 25.59 | 3.4809 | 2.5 | (2,-2,-2) |
能量属性
形成能/原子
-2.28183
eV/atom
能量/原子
-7.22113
eV/atom
凸包距离
0.0552
eV/atom
未修正能量
-6.3896
eV/atom
体积/原子
13.08
ų
c/a 比
1.6023
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
133.9277
μB
磁有序
FM
磁性位点数
78
磁化强度/体积
0.071120
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
1.2891
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.7172
J/mol·K
Ω 参数
7.3195
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.287%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0471
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
0.983
kJ/mol 且负值为放热混合
熵归一化
0.8009
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-1076614
参考引用
The crystal structure and related material properties of Sr3Ca5Fe5Co3O20 were obtained from the Materials Project database (MP-ID: mp-1076614, 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_Sr3Ca5Fe5Co3O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.80835148
_cell_length_b 11.27664476
_cell_length_c 17.31766494
_cell_angle_alpha 109.05150535
_cell_angle_beta 108.21799963
_cell_angle_gamma 89.94395461
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Ca5Fe5Co3O20
_chemical_formula_sum 'Sr12 Ca20 Fe20 Co12 O80'
_cell_volume 1883.04533374
_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 0.30981900 0.56680100 0.60891700 1.0
Sr Sr1 1 0.80495800 0.06385900 0.60855100 1.0
Sr Sr2 1 0.80383400 0.56451300 0.61086200 1.0
Sr Sr3 1 0.19802900 0.43673600 0.38712400 1.0
Sr Sr4 1 0.19818500 0.44094900 0.89445900 1.0
Sr Sr5 1 0.69302300 0.93058500 0.38504000 1.0
Sr Sr6 1 0.05285300 0.29481300 0.60938400 1.0
Sr Sr7 1 0.05872900 0.79976300 0.60900300 1.0
Sr Sr8 1 0.55939200 0.29502400 0.61125300 1.0
Sr Sr9 1 0.45057800 0.20624400 0.89171000 1.0
Sr Sr10 1 0.93890900 0.20324300 0.38592700 1.0
Sr Sr11 1 0.94614700 0.20525700 0.89283400 1.0
Ca Ca12 1 0.30259000 0.06507500 0.10710400 1.0
Ca Ca13 1 0.30671200 0.06423500 0.60493000 1.0
Ca Ca14 1 0.30162800 0.57282900 0.10842800 1.0
Ca Ca15 1 0.80536200 0.06603200 0.10472400 1.0
Ca Ca16 1 0.79933100 0.56813300 0.10762500 1.0
Ca Ca17 1 0.20082900 0.92854500 0.39182200 1.0
Ca Ca18 1 0.19827700 0.93280200 0.89757500 1.0
Ca Ca19 1 0.69111500 0.42943300 0.38984400 1.0
Ca Ca20 1 0.69211400 0.43431000 0.89639500 1.0
Ca Ca21 1 0.70055100 0.93360200 0.89499200 1.0
Ca Ca22 1 0.05154100 0.28591900 0.10723000 1.0
Ca Ca23 1 0.05382700 0.78985900 0.10644200 1.0
Ca Ca24 1 0.55568200 0.28864900 0.10706400 1.0
Ca Ca25 1 0.55170900 0.78603900 0.10521000 1.0
Ca Ca26 1 0.55646200 0.78961400 0.60650800 1.0
Ca Ca27 1 0.44697000 0.20937100 0.38988300 1.0
Ca Ca28 1 0.44696200 0.70609600 0.39215000 1.0
Ca Ca29 1 0.44708000 0.71327900 0.89634300 1.0
Ca Ca30 1 0.94871700 0.70998800 0.39162600 1.0
Ca Ca31 1 0.95070100 0.71647600 0.89824000 1.0
Fe Fe32 1 0.00603800 0.99708300 0.49652800 1.0
Fe Fe33 1 0.00241900 0.50061400 0.49658300 1.0
Fe Fe34 1 0.25844000 0.25228400 0.00513100 1.0
Fe Fe35 1 0.25341000 0.24631100 0.49535100 1.0
Fe Fe36 1 0.10678400 0.08550600 0.24813900 1.0
Fe Fe37 1 0.11210200 0.08774700 0.75382400 1.0
Fe Fe38 1 0.10466800 0.59442200 0.24992200 1.0
Fe Fe39 1 0.10796100 0.59772800 0.75297700 1.0
Fe Fe40 1 0.59955200 0.08958800 0.24475000 1.0
Fe Fe41 1 0.60326800 0.08721400 0.74975100 1.0
Fe Fe42 1 0.60306100 0.58823300 0.24866500 1.0
Fe Fe43 1 0.60891100 0.59917000 0.75674500 1.0
Fe Fe44 1 0.35364800 0.40861300 0.24507400 1.0
Fe Fe45 1 0.35974600 0.41150300 0.75092200 1.0
Fe Fe46 1 0.35151100 0.90740100 0.24914300 1.0
Fe Fe47 1 0.36060700 0.90667700 0.74904000 1.0
Fe Fe48 1 0.85079800 0.41270700 0.24845500 1.0
Fe Fe49 1 0.85628300 0.41758300 0.75771400 1.0
Fe Fe50 1 0.85482100 0.90404600 0.24363500 1.0
Fe Fe51 1 0.85417900 0.90417300 0.75052100 1.0
Co Co52 1 0.00978400 0.00027900 0.00385300 1.0
Co Co53 1 0.00537900 0.50314800 0.00364200 1.0
Co Co54 1 0.50932600 0.99969700 0.00294700 1.0
Co Co55 1 0.50149600 0.99638300 0.49638000 1.0
Co Co56 1 0.50757900 0.50336400 0.00445200 1.0
Co Co57 1 0.50246300 0.49844000 0.49509300 1.0
Co Co58 1 0.25865900 0.75339800 0.00377100 1.0
Co Co59 1 0.25855600 0.75085300 0.49856700 1.0
Co Co60 1 0.75778700 0.25314400 0.00556500 1.0
Co Co61 1 0.74927500 0.24833600 0.49591500 1.0
Co Co62 1 0.75714100 0.74990500 0.00094400 1.0
Co Co63 1 0.75221700 0.74573400 0.49492000 1.0
O O64 1 0.12402700 0.11719000 0.48781900 1.0
O O65 1 0.12782400 0.11924000 0.99250000 1.0
O O66 1 0.12292700 0.62734700 0.48757600 1.0
O O67 1 0.12261600 0.62717700 0.99378700 1.0
O O68 1 0.61605000 0.11549900 0.48688400 1.0
O O69 1 0.63205200 0.12313100 0.99201300 1.0
O O70 1 0.61753900 0.61261300 0.48080700 1.0
O O71 1 0.62065700 0.61783400 0.98632500 1.0
O O72 1 0.13668200 0.38363500 0.02019200 1.0
O O73 1 0.13151300 0.37805700 0.50729700 1.0
O O74 1 0.13830200 0.88322200 0.01488000 1.0
O O75 1 0.14194200 0.87989300 0.50566800 1.0
O O76 1 0.63571300 0.38565700 0.01833600 1.0
O O77 1 0.62598100 0.37667100 0.50364200 1.0
O O78 1 0.64056700 0.87693300 0.01286200 1.0
O O79 1 0.63514600 0.86598500 0.50683400 1.0
O O80 1 0.36894900 0.11284900 0.48356600 1.0
O O81 1 0.37626300 0.11483100 0.98999200 1.0
O O82 1 0.37966100 0.62230800 0.48978400 1.0
O O83 1 0.37865400 0.62191500 0.99294600 1.0
O O84 1 0.87182800 0.11840300 0.49023800 1.0
O O85 1 0.87664000 0.11297000 0.99148700 1.0
O O86 1 0.86830400 0.62140000 0.48554100 1.0
O O87 1 0.87010200 0.61899400 0.98858000 1.0
O O88 1 0.38823200 0.38738900 0.01806700 1.0
O O89 1 0.38488000 0.37913200 0.50627400 1.0
O O90 1 0.39008600 0.88532600 0.01422800 1.0
O O91 1 0.38992200 0.88034400 0.50946300 1.0
O O92 1 0.88162400 0.38206700 0.01562300 1.0
O O93 1 0.87557800 0.38287500 0.50430300 1.0
O O94 1 0.89259900 0.88601400 0.01746200 1.0
O O95 1 0.88608600 0.87822500 0.50446100 1.0
O O96 1 0.09946500 0.10816200 0.14501700 1.0
O O97 1 0.09153500 0.08882100 0.64121200 1.0
O O98 1 0.08999100 0.61330100 0.14545100 1.0
O O99 1 0.07638600 0.59557400 0.63824800 1.0
O O100 1 0.59062500 0.10689500 0.13970600 1.0
O O101 1 0.58342500 0.09289400 0.63967400 1.0
O O102 1 0.59442800 0.61033200 0.14516800 1.0
O O103 1 0.58283600 0.60485600 0.64439500 1.0
O O104 1 0.43892800 0.39461500 0.35408500 1.0
O O105 1 0.44824400 0.39913900 0.85832100 1.0
O O106 1 0.43907700 0.89099300 0.35736900 1.0
O O107 1 0.45904600 0.89319800 0.85514500 1.0
O O108 1 0.94173300 0.40784600 0.35898500 1.0
O O109 1 0.94645900 0.40276700 0.86447900 1.0
O O110 1 0.94526600 0.89879100 0.35591000 1.0
O O111 1 0.94937100 0.89299500 0.85828900 1.0
O O112 1 0.34156200 0.28460600 0.13815300 1.0
O O113 1 0.33346800 0.28990200 0.63917700 1.0
O O114 1 0.34095900 0.78907600 0.14187200 1.0
O O115 1 0.33102500 0.79653100 0.63258000 1.0
O O116 1 0.84005100 0.28786600 0.14144700 1.0
O O117 1 0.83137600 0.30094800 0.64679400 1.0
O O118 1 0.83816900 0.78213100 0.13693600 1.0
O O119 1 0.82810900 0.79275700 0.63840000 1.0
O O120 1 0.19406700 0.20431800 0.35878500 1.0
O O121 1 0.19407900 0.20958800 0.86500000 1.0
O O122 1 0.19976900 0.70604600 0.36495800 1.0
O O123 1 0.20418300 0.71481100 0.86144800 1.0
O O124 1 0.68604800 0.20907000 0.35335200 1.0
O O125 1 0.68846500 0.21188100 0.85967200 1.0
O O126 1 0.69883400 0.70392100 0.35752900 1.0
O O127 1 0.70599100 0.71869100 0.86480100 1.0
O O128 1 0.42159400 0.06610100 0.24890400 1.0
O O129 1 0.42164500 0.06388000 0.74344700 1.0
O O130 1 0.42268000 0.56941000 0.24844200 1.0
O O131 1 0.43196000 0.57424400 0.75792900 1.0
O O132 1 0.92431100 0.05982100 0.23998800 1.0
O O133 1 0.93352900 0.05914200 0.75064000 1.0
O O134 1 0.92428600 0.57084600 0.24925900 1.0
O O135 1 0.93443400 0.57550300 0.76103500 1.0
O O136 1 0.17302100 0.43255700 0.24027600 1.0
O O137 1 0.18282800 0.44094400 0.75106200 1.0
O O138 1 0.17191500 0.92518200 0.24890200 1.0
O O139 1 0.18801600 0.93389000 0.76013500 1.0
O O140 1 0.67077800 0.42758200 0.24746000 1.0
O O141 1 0.67864500 0.44222100 0.76037200 1.0
O O142 1 0.67525800 0.93128700 0.24019900 1.0
O O143 1 0.67469200 0.92958900 0.75203800 1.0
