Sr2Ca2Co3CuO10
高熵材料 HEAMP-ID: mp-1076273 · 空间群: P1 (#1)
基础信息
化学式
Sr2Ca2Co3CuO10
MP-ID
mp-1076273
元素数
5
位点数
144
密度
4.6975
g/cm³
体积
1,854.38
ų
晶胞参数 a
10.7598
Å
晶胞参数 b
11.0309
Å
晶胞参数 c
17.4359
Å
α 角
108.50
°
β 角
108.20
°
γ 角
89.68
°
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 | 15.6240 | 18.4 | (0,0,1) |
| 8.50 | 10.4047 | 1.5 | (0,1,0) |
| 8.50 | 10.3985 | 1.2 | (0,1,-1) |
| 11.33 | 7.8120 | 17.3 | (0,0,2) |
| 11.52 | 7.6807 | 1.1 | (1,-1,0) |
| 11.69 | 7.5696 | 2.5 | (0,1,-2) |
| 16.29 | 5.4397 | 1.2 | (0,1,2) |
| 17.03 | 5.2080 | 1.6 | (0,0,3) |
| 17.04 | 5.2024 | 4.5 | (0,2,0) |
| 17.05 | 5.1993 | 4.3 | (0,2,-2) |
| 20.27 | 4.3818 | 1.1 | (2,-1,-2) |
| 22.77 | 3.9060 | 2.1 | (0,0,4) |
| 23.03 | 3.8620 | 1.8 | (2,2,-2) |
| 23.16 | 3.8404 | 1.9 | (2,-2,0) |
| 23.48 | 3.7884 | 7.2 | (0,2,2) |
| 23.51 | 3.7848 | 7.4 | (0,2,-4) |
| 23.73 | 3.7499 | 1.4 | (2,2,-3) |
| 23.74 | 3.7483 | 1.2 | (2,2,-1) |
| 23.85 | 3.7313 | 1.0 | (2,-2,-1) |
| 23.87 | 3.7275 | 1.4 | (2,-2,1) |
| 25.72 | 3.4633 | 1.0 | (2,2,-4) |
| 25.74 | 3.4608 | 2.9 | (2,2,0) |
| 25.87 | 3.4434 | 2.7 | (2,-2,2) |
| 28.57 | 3.1248 | 1.9 | (0,0,5) |
能量属性
形成能/原子
-2.06779
eV/atom
能量/原子
-6.64419
eV/atom
凸包距离
0.0734
eV/atom
未修正能量
-5.9895
eV/atom
体积/原子
12.88
ų
c/a 比
1.6205
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
87.5312
μB
磁有序
FiM
磁性位点数
85
磁化强度/体积
0.047200
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
1.2740
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.5922
J/mol·K
Ω 参数
7.1862
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.374%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0439
越小混合越稳定
VEC
4.778
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-0.945
kJ/mol 且负值为放热混合
熵归一化
0.7916
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-1076273
参考引用
The crystal structure and related material properties of Sr2Ca2Co3CuO10 were obtained from the Materials Project database (MP-ID: mp-1076273, 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_Sr2Ca2Co3CuO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.75979201
_cell_length_b 11.03086747
_cell_length_c 17.43588118
_cell_angle_alpha 108.49503000
_cell_angle_beta 108.19627623
_cell_angle_gamma 89.67866677
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Ca2Co3CuO10
_chemical_formula_sum 'Sr16 Ca16 Co24 Cu8 O80'
_cell_volume 1854.37540900
_cell_formula_units_Z 8
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 0.30447300 0.55770200 0.61937700 1.0
Sr Sr1 1 0.80869300 0.06171800 0.61260500 1.0
Sr Sr2 1 0.81011300 0.55787800 0.61749700 1.0
Sr Sr3 1 0.18981300 0.43562500 0.38301200 1.0
Sr Sr4 1 0.19616000 0.44663100 0.88577000 1.0
Sr Sr5 1 0.68804500 0.43385500 0.38288200 1.0
Sr Sr6 1 0.69600700 0.93658000 0.38133800 1.0
Sr Sr7 1 0.70053600 0.93660600 0.89278400 1.0
Sr Sr8 1 0.06364400 0.30411300 0.61609600 1.0
Sr Sr9 1 0.05737700 0.80823300 0.61845800 1.0
Sr Sr10 1 0.56173700 0.30622400 0.61464500 1.0
Sr Sr11 1 0.55684200 0.79829300 0.61157400 1.0
Sr Sr12 1 0.44115000 0.19374300 0.38063000 1.0
Sr Sr13 1 0.44199300 0.19796000 0.88543900 1.0
Sr Sr14 1 0.94436900 0.19457700 0.38446500 1.0
Sr Sr15 1 0.94857700 0.19201600 0.88646800 1.0
Ca Ca16 1 0.30641300 0.06523700 0.10976000 1.0
Ca Ca17 1 0.30823800 0.06536400 0.60866900 1.0
Ca Ca18 1 0.30061700 0.56661000 0.10809400 1.0
Ca Ca19 1 0.79964400 0.06600900 0.10892000 1.0
Ca Ca20 1 0.80495500 0.56847100 0.11113200 1.0
Ca Ca21 1 0.19411000 0.92898600 0.38543800 1.0
Ca Ca22 1 0.19880900 0.93655500 0.89693800 1.0
Ca Ca23 1 0.69958300 0.43995600 0.89404000 1.0
Ca Ca24 1 0.05735700 0.28841600 0.10912100 1.0
Ca Ca25 1 0.05812000 0.79264300 0.10904600 1.0
Ca Ca26 1 0.54563200 0.29427100 0.10663300 1.0
Ca Ca27 1 0.54656800 0.79567400 0.10791200 1.0
Ca Ca28 1 0.43336300 0.70461200 0.38482600 1.0
Ca Ca29 1 0.44498300 0.70551200 0.89496700 1.0
Ca Ca30 1 0.94056900 0.70675900 0.38710300 1.0
Ca Ca31 1 0.94855500 0.70692800 0.89563300 1.0
Co Co32 1 0.00966400 0.00029300 0.00270300 1.0
Co Co33 1 0.01016500 0.00363200 0.50606000 1.0
Co Co34 1 0.00604600 0.49970400 0.00166300 1.0
Co Co35 1 0.00066200 0.49906600 0.50061000 1.0
Co Co36 1 0.50236500 0.99968600 0.00161700 1.0
Co Co37 1 0.49493900 0.99682600 0.48881400 1.0
Co Co38 1 0.50392600 0.50184100 0.00269800 1.0
Co Co39 1 0.49979600 0.49934300 0.50214700 1.0
Co Co40 1 0.25458500 0.25213800 0.00087900 1.0
Co Co41 1 0.25328900 0.24907400 0.50066300 1.0
Co Co42 1 0.25441700 0.75263300 0.00437400 1.0
Co Co43 1 0.25261500 0.75152400 0.50533100 1.0
Co Co44 1 0.76093300 0.25864700 0.01350600 1.0
Co Co45 1 0.75422300 0.25075200 0.50213200 1.0
Co Co46 1 0.75720100 0.74989800 0.00270700 1.0
Co Co47 1 0.74964600 0.74822300 0.49927500 1.0
Co Co48 1 0.10472400 0.08539600 0.24460800 1.0
Co Co49 1 0.10458500 0.59672500 0.24465700 1.0
Co Co50 1 0.61033000 0.08825900 0.24179700 1.0
Co Co51 1 0.60852600 0.09099900 0.75037500 1.0
Co Co52 1 0.60457700 0.59432500 0.24439300 1.0
Co Co53 1 0.35441000 0.40901200 0.24349300 1.0
Co Co54 1 0.85366300 0.40939900 0.24627300 1.0
Co Co55 1 0.86257900 0.89716300 0.24151100 1.0
Cu Cu56 1 0.12460800 0.09421900 0.75487000 1.0
Cu Cu57 1 0.11716000 0.61264000 0.75654900 1.0
Cu Cu58 1 0.61970900 0.60196000 0.75703300 1.0
Cu Cu59 1 0.37800100 0.40538900 0.75518600 1.0
Cu Cu60 1 0.34616300 0.89922300 0.24360600 1.0
Cu Cu61 1 0.36279900 0.88967700 0.75451800 1.0
Cu Cu62 1 0.86646500 0.40814200 0.75868100 1.0
Cu Cu63 1 0.86521900 0.89613200 0.75247100 1.0
O O64 1 0.12548800 0.10836300 0.49097700 1.0
O O65 1 0.13350900 0.12496400 0.99423400 1.0
O O66 1 0.10921000 0.61603400 0.48968900 1.0
O O67 1 0.12474600 0.62941800 0.99065100 1.0
O O68 1 0.62096100 0.11347900 0.49116700 1.0
O O69 1 0.63269300 0.13497900 0.99493600 1.0
O O70 1 0.60794200 0.61430800 0.48826600 1.0
O O71 1 0.63037100 0.63187000 0.99271000 1.0
O O72 1 0.12975200 0.38595100 0.01598700 1.0
O O73 1 0.13009300 0.37019100 0.50585800 1.0
O O74 1 0.12907200 0.88302800 0.01085600 1.0
O O75 1 0.13272200 0.86658100 0.49987900 1.0
O O76 1 0.63297800 0.39248900 0.01557800 1.0
O O77 1 0.62865000 0.37133000 0.50223700 1.0
O O78 1 0.63021400 0.88738100 0.01466900 1.0
O O79 1 0.62789000 0.86399300 0.49569100 1.0
O O80 1 0.36926000 0.12343600 0.49125700 1.0
O O81 1 0.37907100 0.11475900 0.99253000 1.0
O O82 1 0.36448600 0.62888500 0.49164100 1.0
O O83 1 0.38326800 0.62051600 0.99613200 1.0
O O84 1 0.87542300 0.12495600 0.49475400 1.0
O O85 1 0.88437300 0.11448200 0.99940600 1.0
O O86 1 0.86347600 0.62813900 0.49144000 1.0
O O87 1 0.87752900 0.60892500 0.99139200 1.0
O O88 1 0.38026200 0.38300300 0.01520000 1.0
O O89 1 0.37870900 0.38449600 0.50263200 1.0
O O90 1 0.37929600 0.87988500 0.01458000 1.0
O O91 1 0.38669900 0.89038000 0.51081000 1.0
O O92 1 0.87845800 0.37616200 0.01456800 1.0
O O93 1 0.87966600 0.38449300 0.50325300 1.0
O O94 1 0.88177800 0.87358900 0.01471800 1.0
O O95 1 0.88732000 0.88410900 0.50336300 1.0
O O96 1 0.09997000 0.09747700 0.14159900 1.0
O O97 1 0.09764100 0.08303500 0.63816300 1.0
O O98 1 0.08180800 0.60226900 0.13809400 1.0
O O99 1 0.06820700 0.58921800 0.63858100 1.0
O O100 1 0.58887100 0.10461900 0.13780900 1.0
O O101 1 0.59811200 0.10201100 0.64838900 1.0
O O102 1 0.58578900 0.60666700 0.13997200 1.0
O O103 1 0.57281000 0.57994900 0.63841000 1.0
O O104 1 0.42891700 0.40450200 0.35080300 1.0
O O105 1 0.45067000 0.41280100 0.86886300 1.0
O O106 1 0.42571400 0.91087300 0.36131800 1.0
O O107 1 0.44751100 0.90470100 0.86792800 1.0
O O108 1 0.92964500 0.40680000 0.35447500 1.0
O O109 1 0.94365300 0.40716400 0.86887900 1.0
O O110 1 0.94127400 0.89757900 0.34994000 1.0
O O111 1 0.94476200 0.90973200 0.86798200 1.0
O O112 1 0.34239300 0.28943300 0.14112200 1.0
O O113 1 0.33366600 0.29515500 0.64042300 1.0
O O114 1 0.31861900 0.78743600 0.12971300 1.0
O O115 1 0.31614900 0.79602100 0.63803000 1.0
O O116 1 0.84584100 0.28892600 0.14317100 1.0
O O117 1 0.83181500 0.31263700 0.64306200 1.0
O O118 1 0.84549600 0.78244500 0.13709700 1.0
O O119 1 0.81381200 0.80055500 0.63460000 1.0
O O120 1 0.18160100 0.19516900 0.35206900 1.0
O O121 1 0.19107000 0.21375000 0.86585700 1.0
O O122 1 0.19609400 0.70238200 0.35152800 1.0
O O123 1 0.20571500 0.71198600 0.87157800 1.0
O O124 1 0.68595600 0.18941100 0.35182400 1.0
O O125 1 0.69002200 0.21277400 0.85250400 1.0
O O126 1 0.69712900 0.69586500 0.35172200 1.0
O O127 1 0.70742800 0.70490300 0.86843000 1.0
O O128 1 0.43667100 0.04859700 0.23779900 1.0
O O129 1 0.43964900 0.06024100 0.74307500 1.0
O O130 1 0.42342200 0.57409300 0.24561100 1.0
O O131 1 0.45312600 0.57243900 0.76434500 1.0
O O132 1 0.92358700 0.05917100 0.23772300 1.0
O O133 1 0.95163400 0.04311100 0.74810100 1.0
O O134 1 0.92508800 0.57128500 0.24808500 1.0
O O135 1 0.95053100 0.57262500 0.76544800 1.0
O O136 1 0.17248500 0.43219400 0.23807400 1.0
O O137 1 0.21117700 0.46392800 0.74974200 1.0
O O138 1 0.16338900 0.92173600 0.24644700 1.0
O O139 1 0.20016300 0.94008600 0.76627400 1.0
O O140 1 0.67082800 0.42835500 0.23684400 1.0
O O141 1 0.69866400 0.44512900 0.76154400 1.0
O O142 1 0.68177000 0.92621600 0.23592200 1.0
O O143 1 0.68125700 0.94228300 0.75349800 1.0
