Sr4Ca4Co7CuO20
高熵材料 HEAMP-ID: mp-1076175 · 空间群: P1 (#1)
基础信息
化学式
Sr4Ca4Co7CuO20
MP-ID
mp-1076175
元素数
5
位点数
144
密度
4.6274
g/cm³
体积
1,875.86
ų
晶胞参数 a
10.7887
Å
晶胞参数 b
11.1353
Å
晶胞参数 c
17.4426
Å
α 角
108.65
°
β 角
108.08
°
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 |
|---|---|---|---|
| 5.66 | 15.6145 | 19.5 | (0,0,1) |
| 8.43 | 10.4862 | 1.6 | (0,1,0) |
| 11.33 | 7.8073 | 21.0 | (0,0,2) |
| 11.42 | 7.7482 | 1.3 | (1,-1,0) |
| 11.63 | 7.6069 | 2.1 | (0,1,-2) |
| 12.76 | 6.9371 | 1.0 | (1,1,0) |
| 16.28 | 5.4459 | 1.2 | (0,1,2) |
| 16.90 | 5.2453 | 4.0 | (0,2,-2) |
| 16.91 | 5.2431 | 4.1 | (0,2,0) |
| 17.04 | 5.2048 | 1.2 | (0,0,3) |
| 20.19 | 4.3974 | 1.1 | (2,1,0) |
| 22.78 | 3.9036 | 2.1 | (0,0,4) |
| 22.96 | 3.8743 | 1.7 | (2,2,-2) |
| 22.96 | 3.8741 | 1.6 | (2,-2,0) |
| 23.39 | 3.8034 | 8.1 | (0,2,-4) |
| 23.40 | 3.8009 | 8.3 | (0,2,2) |
| 23.65 | 3.7615 | 1.3 | (2,2,-3) |
| 23.66 | 3.7605 | 1.5 | (2,-2,-1) |
| 23.66 | 3.7597 | 1.3 | (2,-2,1) |
| 23.67 | 3.7591 | 1.5 | (2,2,-1) |
| 25.65 | 3.4724 | 1.1 | (2,2,-4) |
| 25.67 | 3.4710 | 1.1 | (2,-2,-2) |
| 25.67 | 3.4697 | 3.3 | (2,-2,2) |
| 25.68 | 3.4686 | 2.9 | (2,2,0) |
能量属性
形成能/原子
-2.10275
eV/atom
能量/原子
-6.76343
eV/atom
凸包距离
0.0558
eV/atom
未修正能量
-6.0633
eV/atom
体积/原子
13.03
ų
c/a 比
1.6167
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
99.9503
μB
磁有序
FiM
磁性位点数
85
磁化强度/体积
0.053280
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
6.6767
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.387%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0442
越小混合越稳定
VEC
4.722
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-1.002
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-1076175
参考引用
The crystal structure and related material properties of Sr4Ca4Co7CuO20 were obtained from the Materials Project database (MP-ID: mp-1076175, 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_Sr4Ca4Co7CuO20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.78874236
_cell_length_b 11.13527761
_cell_length_c 17.44258013
_cell_angle_alpha 108.65148792
_cell_angle_beta 108.08400942
_cell_angle_gamma 89.99760863
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Ca4Co7CuO20
_chemical_formula_sum 'Sr16 Ca16 Co28 Cu4 O80'
_cell_volume 1875.85937882
_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 0.30688900 0.56203300 0.61606100 1.0
Sr Sr1 1 0.80647600 0.06163000 0.60982800 1.0
Sr Sr2 1 0.81151400 0.56291500 0.61262600 1.0
Sr Sr3 1 0.19290900 0.43543300 0.38468300 1.0
Sr Sr4 1 0.19760600 0.44364100 0.88763400 1.0
Sr Sr5 1 0.69385500 0.43571900 0.38320500 1.0
Sr Sr6 1 0.69280900 0.93589400 0.38384400 1.0
Sr Sr7 1 0.69415600 0.93655800 0.89005400 1.0
Sr Sr8 1 0.05872700 0.29799600 0.61299500 1.0
Sr Sr9 1 0.06257700 0.80165800 0.61166800 1.0
Sr Sr10 1 0.55728600 0.30280900 0.61339300 1.0
Sr Sr11 1 0.55711600 0.80433200 0.61241400 1.0
Sr Sr12 1 0.43825400 0.19748800 0.38482400 1.0
Sr Sr13 1 0.44483100 0.19612000 0.88686900 1.0
Sr Sr14 1 0.94594900 0.19605300 0.38430600 1.0
Sr Sr15 1 0.94533300 0.20223400 0.88983800 1.0
Ca Ca16 1 0.30763900 0.06774800 0.10941400 1.0
Ca Ca17 1 0.30474100 0.05674500 0.60448400 1.0
Ca Ca18 1 0.30558300 0.56986700 0.11198300 1.0
Ca Ca19 1 0.79672600 0.06443000 0.10731300 1.0
Ca Ca20 1 0.80292300 0.56659000 0.11176800 1.0
Ca Ca21 1 0.19926400 0.93245200 0.38974700 1.0
Ca Ca22 1 0.20455900 0.93321200 0.89562600 1.0
Ca Ca23 1 0.69395700 0.44029400 0.89389800 1.0
Ca Ca24 1 0.05031800 0.29242700 0.11005200 1.0
Ca Ca25 1 0.05439500 0.79448200 0.11097700 1.0
Ca Ca26 1 0.55150400 0.28795100 0.10711700 1.0
Ca Ca27 1 0.55414700 0.79275500 0.10777500 1.0
Ca Ca28 1 0.44262000 0.70887700 0.38967700 1.0
Ca Ca29 1 0.44688000 0.70522900 0.89296800 1.0
Ca Ca30 1 0.95213000 0.70489300 0.38914400 1.0
Ca Ca31 1 0.95210600 0.71189900 0.89646100 1.0
Co Co32 1 0.00934200 0.00400000 0.00663500 1.0
Co Co33 1 0.00405400 0.99763300 0.49629000 1.0
Co Co34 1 0.00702100 0.50390500 0.00962800 1.0
Co Co35 1 0.00446800 0.50082800 0.50294700 1.0
Co Co36 1 0.50493400 0.99886200 0.00175900 1.0
Co Co37 1 0.50130200 0.00026200 0.49769700 1.0
Co Co38 1 0.50634000 0.49975000 0.00168900 1.0
Co Co39 1 0.50214200 0.50030400 0.50351200 1.0
Co Co40 1 0.25931500 0.25421800 0.00780800 1.0
Co Co41 1 0.25467600 0.24989300 0.50611900 1.0
Co Co42 1 0.25596400 0.75194400 0.00205600 1.0
Co Co43 1 0.25513000 0.74987400 0.50068700 1.0
Co Co44 1 0.75654500 0.25481800 0.00824400 1.0
Co Co45 1 0.74901500 0.24684000 0.49330900 1.0
Co Co46 1 0.75520400 0.74978400 0.00088500 1.0
Co Co47 1 0.75149400 0.74758900 0.49303400 1.0
Co Co48 1 0.10512700 0.08630400 0.24417900 1.0
Co Co49 1 0.11543700 0.09181700 0.75337700 1.0
Co Co50 1 0.10649500 0.59591900 0.24711000 1.0
Co Co51 1 0.60487400 0.08722000 0.24318300 1.0
Co Co52 1 0.61049300 0.09939200 0.74986300 1.0
Co Co53 1 0.60651000 0.59296200 0.24599100 1.0
Co Co54 1 0.35634000 0.41018300 0.24630900 1.0
Co Co55 1 0.35272300 0.90020600 0.24545600 1.0
Co Co56 1 0.85623800 0.40705600 0.24546900 1.0
Co Co57 1 0.85888500 0.42058700 0.75793900 1.0
Co Co58 1 0.85964900 0.89874800 0.24357600 1.0
Co Co59 1 0.86807400 0.90398500 0.75257100 1.0
Cu Cu60 1 0.11286200 0.60572800 0.75349500 1.0
Cu Cu61 1 0.61443400 0.60782700 0.75446200 1.0
Cu Cu62 1 0.36949800 0.40666600 0.75333700 1.0
Cu Cu63 1 0.35787700 0.90367700 0.75277600 1.0
O O64 1 0.12794300 0.11979200 0.49114800 1.0
O O65 1 0.13139100 0.13303100 0.99514400 1.0
O O66 1 0.12321000 0.62310200 0.48704600 1.0
O O67 1 0.12992700 0.63423800 0.99575100 1.0
O O68 1 0.62231300 0.12715800 0.49255200 1.0
O O69 1 0.62600700 0.12605800 0.99531500 1.0
O O70 1 0.62998400 0.63003600 0.49055500 1.0
O O71 1 0.63292400 0.62692600 0.99259000 1.0
O O72 1 0.13151500 0.39234400 0.01796900 1.0
O O73 1 0.12466200 0.38069500 0.50536500 1.0
O O74 1 0.13245800 0.88968400 0.01268900 1.0
O O75 1 0.13160500 0.87616500 0.50115500 1.0
O O76 1 0.63081200 0.38815000 0.01532700 1.0
O O77 1 0.62545500 0.38217300 0.50273400 1.0
O O78 1 0.63250700 0.88220800 0.01548100 1.0
O O79 1 0.62777000 0.87773100 0.50257900 1.0
O O80 1 0.36640800 0.11104300 0.48791900 1.0
O O81 1 0.37289900 0.11126900 0.99226500 1.0
O O82 1 0.38082700 0.61796000 0.49123000 1.0
O O83 1 0.38496000 0.61612600 0.99524100 1.0
O O84 1 0.87276000 0.11780100 0.49250600 1.0
O O85 1 0.88182200 0.11349900 0.99655000 1.0
O O86 1 0.88045700 0.61424200 0.48821300 1.0
O O87 1 0.88207900 0.61092600 0.98987100 1.0
O O88 1 0.37965300 0.37863800 0.01582000 1.0
O O89 1 0.37334100 0.37488900 0.50570400 1.0
O O90 1 0.38139900 0.87511700 0.01310600 1.0
O O91 1 0.37959200 0.87682400 0.50449400 1.0
O O92 1 0.88106500 0.38391500 0.01516600 1.0
O O93 1 0.87492000 0.37523400 0.50429000 1.0
O O94 1 0.88377600 0.87281000 0.01348600 1.0
O O95 1 0.87832300 0.86878100 0.50112300 1.0
O O96 1 0.09488100 0.10108900 0.14031100 1.0
O O97 1 0.09433300 0.08514500 0.64418600 1.0
O O98 1 0.08735900 0.60771200 0.14137100 1.0
O O99 1 0.06853200 0.58500500 0.63539400 1.0
O O100 1 0.58409800 0.09900100 0.13838100 1.0
O O101 1 0.58119500 0.09231300 0.64090500 1.0
O O102 1 0.58866700 0.60674300 0.14208500 1.0
O O103 1 0.57523900 0.58432800 0.63739400 1.0
O O104 1 0.43256900 0.40738900 0.35392100 1.0
O O105 1 0.45151300 0.40963900 0.86773500 1.0
O O106 1 0.43393300 0.89982100 0.35369100 1.0
O O107 1 0.43891700 0.90440500 0.86784900 1.0
O O108 1 0.93258900 0.40369200 0.35241900 1.0
O O109 1 0.94936400 0.40074200 0.85780800 1.0
O O110 1 0.94074100 0.90098300 0.35263200 1.0
O O111 1 0.94874000 0.90076800 0.86116000 1.0
O O112 1 0.34425700 0.28969600 0.14260700 1.0
O O113 1 0.33022000 0.29164100 0.63837600 1.0
O O114 1 0.33538200 0.78745600 0.13972300 1.0
O O115 1 0.32259100 0.79881000 0.63674800 1.0
O O116 1 0.84344900 0.28786200 0.14234900 1.0
O O117 1 0.84091800 0.30779300 0.65332300 1.0
O O118 1 0.84160900 0.78261300 0.13852100 1.0
O O119 1 0.83372600 0.80001300 0.64235200 1.0
O O120 1 0.18043000 0.19628600 0.35107900 1.0
O O121 1 0.19224400 0.20941100 0.85917900 1.0
O O122 1 0.19426300 0.70182700 0.35454000 1.0
O O123 1 0.19845000 0.70713500 0.86930000 1.0
O O124 1 0.68289200 0.19352200 0.35220100 1.0
O O125 1 0.68307400 0.21186800 0.85739900 1.0
O O126 1 0.69567700 0.69520700 0.35585900 1.0
O O127 1 0.70045300 0.70488000 0.86782600 1.0
O O128 1 0.42444600 0.05575300 0.23994300 1.0
O O129 1 0.43593700 0.05410300 0.74238500 1.0
O O130 1 0.42611000 0.57257800 0.24823800 1.0
O O131 1 0.44694800 0.56991300 0.76094600 1.0
O O132 1 0.92308100 0.05624200 0.23692200 1.0
O O133 1 0.93903100 0.06173400 0.75115000 1.0
O O134 1 0.92651000 0.57047400 0.24772000 1.0
O O135 1 0.92701000 0.57549600 0.76188600 1.0
O O136 1 0.17370500 0.43279300 0.23890600 1.0
O O137 1 0.19827000 0.45415300 0.74979000 1.0
O O138 1 0.17341200 0.92579700 0.24695700 1.0
O O139 1 0.18484300 0.93579500 0.76201100 1.0
O O140 1 0.67247200 0.42905200 0.23686600 1.0
O O141 1 0.69327900 0.43835800 0.76051600 1.0
O O142 1 0.67833300 0.92723300 0.23870600 1.0
O O143 1 0.69330200 0.94602900 0.75401600 1.0
