Sr6Ca2Co7CuO20
高熵材料 HEAMP-ID: mp-1076118 · 空间群: P1 (#1)
基础信息
化学式
Sr6Ca2Co7CuO20
MP-ID
mp-1076118
元素数
5
位点数
144
密度
4.8784
g/cm³
体积
1,908.80
ų
晶胞参数 a
10.8459
Å
晶胞参数 b
11.1435
Å
晶胞参数 c
17.5814
Å
α 角
108.18
°
β 角
107.83
°
γ 角
90.58
°
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 |
|---|---|---|---|
| 5.60 | 15.7941 | 13.4 | (0,0,1) |
| 11.20 | 7.8970 | 23.0 | (0,0,2) |
| 11.33 | 7.8117 | 1.1 | (1,-1,0) |
| 16.86 | 5.2575 | 2.7 | (0,2,0) |
| 16.89 | 5.2508 | 4.9 | (0,2,-2) |
| 23.22 | 3.8304 | 6.5 | (0,2,2) |
| 23.27 | 3.8227 | 8.4 | (0,2,-4) |
| 23.47 | 3.7898 | 1.1 | (2,-2,1) |
| 23.70 | 3.7549 | 1.1 | (2,2,-3) |
| 25.46 | 3.4981 | 4.0 | (2,-2,2) |
| 25.65 | 3.4735 | 4.0 | (2,2,0) |
| 25.66 | 3.4715 | 1.0 | (2,2,-4) |
| 28.25 | 3.1588 | 1.5 | (0,0,5) |
| 28.48 | 3.1337 | 1.3 | (2,-2,3) |
| 28.64 | 3.1173 | 1.2 | (2,2,1) |
| 32.13 | 2.7857 | 92.0 | (0,4,-2) |
| 32.20 | 2.7797 | 73.8 | (2,-2,-4) |
| 32.27 | 2.7739 | 71.8 | (2,-2,4) |
| 32.40 | 2.7635 | 71.0 | (2,2,2) |
| 32.42 | 2.7615 | 73.3 | (2,2,-6) |
| 32.56 | 2.7503 | 5.2 | (0,2,4) |
| 32.61 | 2.7455 | 3.6 | (0,2,-6) |
| 33.04 | 2.7113 | 100.0 | (4,0,-2) |
| 34.06 | 2.6324 | 2.6 | (0,0,6) |
能量属性
形成能/原子
-1.91082
eV/atom
能量/原子
-6.55410
eV/atom
凸包距离
0.2303
eV/atom
未修正能量
-5.8539
eV/atom
体积/原子
13.26
ų
c/a 比
1.6210
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
0.3543
μB
磁有序
FiM
磁性位点数
25
磁化强度/体积
0.000190
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
1.2037
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.0077
J/mol·K
Ω 参数
14.8938
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.563%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0484
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
-0.436
kJ/mol 且负值为放热混合
熵归一化
0.7479
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-1076118
参考引用
The crystal structure and related material properties of Sr6Ca2Co7CuO20 were obtained from the Materials Project database (MP-ID: mp-1076118, 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_Sr6Ca2Co7CuO20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.84592572
_cell_length_b 11.14349647
_cell_length_c 17.58140754
_cell_angle_alpha 108.17756025
_cell_angle_beta 107.82503973
_cell_angle_gamma 90.58212153
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr6Ca2Co7CuO20
_chemical_formula_sum 'Sr24 Ca8 Co28 Cu4 O80'
_cell_volume 1908.79832607
_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 0.30728900 0.06033600 0.61066200 1.0
Sr Sr1 1 0.31231900 0.55787100 0.61338000 1.0
Sr Sr2 1 0.80937400 0.06477800 0.61265400 1.0
Sr Sr3 1 0.80748900 0.56143700 0.61314800 1.0
Sr Sr4 1 0.19587100 0.43567700 0.38809400 1.0
Sr Sr5 1 0.19759700 0.44238300 0.88996600 1.0
Sr Sr6 1 0.19567900 0.93611400 0.38593600 1.0
Sr Sr7 1 0.69556000 0.44080700 0.38741500 1.0
Sr Sr8 1 0.69440300 0.44298000 0.88862400 1.0
Sr Sr9 1 0.69534900 0.93598700 0.38622500 1.0
Sr Sr10 1 0.69816200 0.93740100 0.89035600 1.0
Sr Sr11 1 0.05701300 0.29428400 0.11242400 1.0
Sr Sr12 1 0.05992300 0.30061200 0.61230300 1.0
Sr Sr13 1 0.06074400 0.80030000 0.61242700 1.0
Sr Sr14 1 0.55607700 0.30665300 0.61244200 1.0
Sr Sr15 1 0.55353800 0.80086700 0.11050000 1.0
Sr Sr16 1 0.55978200 0.79704900 0.60985600 1.0
Sr Sr17 1 0.44186200 0.20057800 0.38537000 1.0
Sr Sr18 1 0.44804500 0.20401400 0.89050500 1.0
Sr Sr19 1 0.44563600 0.69624200 0.38500100 1.0
Sr Sr20 1 0.44214900 0.69577900 0.88750000 1.0
Sr Sr21 1 0.94356900 0.20038900 0.38486800 1.0
Sr Sr22 1 0.94401800 0.20135200 0.89063000 1.0
Sr Sr23 1 0.94664000 0.69499400 0.38481200 1.0
Ca Ca24 1 0.30386500 0.06049500 0.10788200 1.0
Ca Ca25 1 0.30266100 0.56898200 0.10715600 1.0
Ca Ca26 1 0.80194000 0.06369500 0.10768000 1.0
Ca Ca27 1 0.79886900 0.56719100 0.10803000 1.0
Ca Ca28 1 0.19981500 0.93232300 0.89710700 1.0
Ca Ca29 1 0.05861900 0.79255800 0.10795800 1.0
Ca Ca30 1 0.55534100 0.29094200 0.10903400 1.0
Ca Ca31 1 0.95865700 0.70881600 0.89531500 1.0
Co Co32 1 0.00811000 0.00023800 0.00500000 1.0
Co Co33 1 0.00120500 0.99689600 0.49466400 1.0
Co Co34 1 0.00994100 0.50586400 0.00879700 1.0
Co Co35 1 0.00635100 0.50451400 0.50805900 1.0
Co Co36 1 0.50236600 0.99906700 0.99907900 1.0
Co Co37 1 0.50334300 0.00085600 0.49851200 1.0
Co Co38 1 0.50519300 0.50344400 0.00537300 1.0
Co Co39 1 0.50447400 0.50158600 0.50197800 1.0
Co Co40 1 0.25904300 0.25247500 0.00697000 1.0
Co Co41 1 0.25315200 0.25050200 0.50277500 1.0
Co Co42 1 0.25309200 0.75107300 0.00127800 1.0
Co Co43 1 0.25580400 0.75044000 0.50308700 1.0
Co Co44 1 0.75836600 0.25647400 0.01128500 1.0
Co Co45 1 0.74984200 0.24928300 0.49584400 1.0
Co Co46 1 0.75667900 0.74993300 0.99953800 1.0
Co Co47 1 0.75518800 0.75055800 0.50066000 1.0
Co Co48 1 0.10530300 0.08579000 0.24312100 1.0
Co Co49 1 0.11378800 0.08890400 0.75555900 1.0
Co Co50 1 0.10685400 0.59293700 0.24474900 1.0
Co Co51 1 0.60728600 0.09555000 0.24580400 1.0
Co Co52 1 0.60999900 0.09102300 0.74970400 1.0
Co Co53 1 0.60591200 0.58777800 0.24276000 1.0
Co Co54 1 0.35908400 0.40534600 0.24447600 1.0
Co Co55 1 0.35419400 0.90418200 0.24545600 1.0
Co Co56 1 0.85249000 0.40419200 0.24380400 1.0
Co Co57 1 0.86765300 0.41131500 0.75450400 1.0
Co Co58 1 0.86018400 0.90549900 0.24599700 1.0
Co Co59 1 0.86581600 0.90270900 0.75336800 1.0
Cu Cu60 1 0.10781700 0.59976300 0.75354300 1.0
Cu Cu61 1 0.62302200 0.60401100 0.75279600 1.0
Cu Cu62 1 0.36225400 0.40264800 0.75213100 1.0
Cu Cu63 1 0.35792600 0.90446100 0.75342300 1.0
O O64 1 0.11953700 0.11655700 0.49474500 1.0
O O65 1 0.13405800 0.12621600 0.99291900 1.0
O O66 1 0.12076300 0.61508100 0.49459700 1.0
O O67 1 0.12259900 0.62849000 0.99129500 1.0
O O68 1 0.61997300 0.12013900 0.49394000 1.0
O O69 1 0.63235800 0.13396400 0.99557100 1.0
O O70 1 0.62535000 0.62305700 0.49220900 1.0
O O71 1 0.63231600 0.63315800 0.99692500 1.0
O O72 1 0.12839000 0.38757400 0.01181100 1.0
O O73 1 0.13011200 0.36996000 0.50366300 1.0
O O74 1 0.13441400 0.88228100 0.01379900 1.0
O O75 1 0.13286100 0.87205400 0.50435300 1.0
O O76 1 0.63246500 0.38512600 0.01574900 1.0
O O77 1 0.63062700 0.37365700 0.50453900 1.0
O O78 1 0.63158700 0.89106300 0.01119500 1.0
O O79 1 0.63604000 0.87574500 0.50564700 1.0
O O80 1 0.36925500 0.12393100 0.49292900 1.0
O O81 1 0.38187400 0.11559900 0.99503700 1.0
O O82 1 0.37237100 0.62370000 0.49357400 1.0
O O83 1 0.37406900 0.61909900 0.99653200 1.0
O O84 1 0.87063800 0.12499400 0.49411500 1.0
O O85 1 0.87592600 0.11536200 0.99405000 1.0
O O86 1 0.87335600 0.62708600 0.49276200 1.0
O O87 1 0.88212500 0.61365400 0.99665100 1.0
O O88 1 0.37860000 0.37611700 0.01406700 1.0
O O89 1 0.37741400 0.37716600 0.50338900 1.0
O O90 1 0.37742600 0.88278600 0.01208200 1.0
O O91 1 0.38570300 0.88258000 0.50339700 1.0
O O92 1 0.87604100 0.37812900 0.01362400 1.0
O O93 1 0.88050400 0.38201300 0.50222700 1.0
O O94 1 0.88262700 0.87375700 0.01287300 1.0
O O95 1 0.88446200 0.88328500 0.50345000 1.0
O O96 1 0.09222500 0.09143900 0.13874200 1.0
O O97 1 0.08828500 0.09036900 0.64835200 1.0
O O98 1 0.09295000 0.60154300 0.13925500 1.0
O O99 1 0.06887800 0.58148600 0.63611400 1.0
O O100 1 0.59076000 0.10188100 0.14102000 1.0
O O101 1 0.58311000 0.09575500 0.64277500 1.0
O O102 1 0.58957000 0.59606000 0.13854400 1.0
O O103 1 0.57743300 0.58633100 0.63710400 1.0
O O104 1 0.43702200 0.41053700 0.35297000 1.0
O O105 1 0.43897400 0.41570600 0.86658100 1.0
O O106 1 0.43570600 0.91175900 0.35541100 1.0
O O107 1 0.44292700 0.90942400 0.86687100 1.0
O O108 1 0.93344800 0.40918500 0.35129100 1.0
O O109 1 0.93905700 0.40502800 0.85916800 1.0
O O110 1 0.93907100 0.91091100 0.35669200 1.0
O O111 1 0.94870600 0.89909000 0.86029200 1.0
O O112 1 0.33620700 0.28452800 0.14008700 1.0
O O113 1 0.32329400 0.30072900 0.63830500 1.0
O O114 1 0.33075000 0.78891000 0.14116500 1.0
O O115 1 0.32403400 0.79787500 0.64019100 1.0
O O116 1 0.83470800 0.28411300 0.14061600 1.0
O O117 1 0.83740000 0.30897800 0.64729700 1.0
O O118 1 0.84237800 0.78868800 0.14339500 1.0
O O119 1 0.83577000 0.80009600 0.64507700 1.0
O O120 1 0.18187900 0.19004000 0.35127200 1.0
O O121 1 0.19288900 0.20731800 0.85882900 1.0
O O122 1 0.18242000 0.69635300 0.35320400 1.0
O O123 1 0.18727200 0.71047300 0.86824200 1.0
O O124 1 0.68256500 0.19868600 0.35519800 1.0
O O125 1 0.68878500 0.20614800 0.85305000 1.0
O O126 1 0.68453300 0.69316200 0.35063900 1.0
O O127 1 0.70097400 0.70175900 0.86866700 1.0
O O128 1 0.42611700 0.05898300 0.23932300 1.0
O O129 1 0.43881500 0.06015300 0.75110900 1.0
O O130 1 0.42492200 0.56089400 0.23706600 1.0
O O131 1 0.45660500 0.55013800 0.75283400 1.0
O O132 1 0.92513900 0.06158100 0.23846600 1.0
O O133 1 0.93722100 0.06196400 0.75325800 1.0
O O134 1 0.92570700 0.55840400 0.23684700 1.0
O O135 1 0.93625100 0.57383500 0.76040700 1.0
O O136 1 0.18486500 0.43900800 0.24694100 1.0
O O137 1 0.19276200 0.44899800 0.75185800 1.0
O O138 1 0.17431800 0.92572400 0.24049900 1.0
O O139 1 0.18136300 0.93631300 0.76210000 1.0
O O140 1 0.67316300 0.42683200 0.23973800 1.0
O O141 1 0.70117500 0.44916800 0.75138400 1.0
O O142 1 0.68582100 0.94026700 0.24714300 1.0
O O143 1 0.68834400 0.93680200 0.75154200 1.0
