Ba2Sr6Co3(CuO4)5
高熵材料 HEAMP-ID: mp-1099742 · 空间群: P1 (#1)
基础信息
化学式
Ba2Sr6Co3(CuO4)5
MP-ID
mp-1099742
元素数
5
位点数
144
密度
5.3786
g/cm³
体积
1,994.27
ų
晶胞参数 a
11.1406
Å
晶胞参数 b
11.1101
Å
晶胞参数 c
17.9328
Å
α 角
108.13
°
β 角
108.16
°
γ 角
89.61
°
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 |
|---|---|---|---|
| 5.48 | 16.1126 | 4.3 | (0,0,1) |
| 10.98 | 8.0563 | 15.2 | (0,0,2) |
| 16.51 | 5.3709 | 1.6 | (0,0,3) |
| 16.88 | 5.2528 | 5.6 | (0,2,0) |
| 16.89 | 5.2504 | 3.7 | (0,2,-2) |
| 22.07 | 4.0281 | 3.6 | (0,0,4) |
| 22.53 | 3.9468 | 3.4 | (2,2,-2) |
| 22.68 | 3.9200 | 3.4 | (2,-2,0) |
| 23.03 | 3.8626 | 3.9 | (0,2,2) |
| 23.04 | 3.8598 | 2.2 | (0,2,-4) |
| 25.11 | 3.5462 | 1.6 | (2,2,0) |
| 25.14 | 3.5424 | 3.1 | (2,2,-4) |
| 25.26 | 3.5253 | 1.5 | (2,-2,2) |
| 25.27 | 3.5245 | 3.3 | (2,-2,-2) |
| 27.68 | 3.2225 | 1.1 | (0,0,5) |
| 28.04 | 3.1824 | 1.6 | (2,2,1) |
| 28.07 | 3.1784 | 1.2 | (2,2,-5) |
| 28.18 | 3.1668 | 1.7 | (2,-2,3) |
| 28.19 | 3.1659 | 1.3 | (2,-2,-3) |
| 31.72 | 2.8210 | 81.6 | (2,2,2) |
| 31.76 | 2.8172 | 80.5 | (2,2,-6) |
| 31.85 | 2.8097 | 81.2 | (2,-2,4) |
| 31.86 | 2.8089 | 79.6 | (2,-2,-4) |
| 32.10 | 2.7883 | 1.5 | (0,2,4) |
能量属性
形成能/原子
-1.94743
eV/atom
能量/原子
-6.24876
eV/atom
凸包距离
0.0925
eV/atom
未修正能量
-5.7306
eV/atom
体积/原子
13.85
ų
c/a 比
1.6097
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
40.0000
μB
磁有序
FiM
磁性位点数
31
磁化强度/体积
0.020060
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
1.2670
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.5339
J/mol·K
Ω 参数
22.6373
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
54.634%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0563
越小混合越稳定
VEC
4.944
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.278
kJ/mol 且负值为放热混合
熵归一化
0.7872
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-1099742
参考引用
The crystal structure and related material properties of Ba2Sr6Co3(CuO4)5 were obtained from the Materials Project database (MP-ID: mp-1099742, 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_Ba2Sr6Co3(CuO4)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.14063886
_cell_length_b 11.11013065
_cell_length_c 17.93277597
_cell_angle_alpha 108.13302638
_cell_angle_beta 108.16141739
_cell_angle_gamma 89.60973440
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Sr6Co3(CuO4)5
_chemical_formula_sum 'Ba8 Sr24 Co12 Cu20 O80'
_cell_volume 1994.26877437
_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
Ba Ba0 1 0.30857979 0.05731371 0.11874133 1.0
Ba Ba1 1 0.30677959 0.55742195 0.11800895 1.0
Ba Ba2 1 0.80835406 0.06097374 0.12012436 1.0
Ba Ba3 1 0.80778537 0.55571255 0.12031524 1.0
Ba Ba4 1 0.18652472 0.94313921 0.87648254 1.0
Ba Ba5 1 0.06032177 0.81113970 0.11901650 1.0
Ba Ba6 1 0.55623319 0.31063831 0.11933288 1.0
Ba Ba7 1 0.93389726 0.68726675 0.87537921 1.0
Sr Sr8 1 0.30021138 0.05768072 0.61191622 1.0
Sr Sr9 1 0.30630837 0.55497100 0.60963231 1.0
Sr Sr10 1 0.80518829 0.05624764 0.61020036 1.0
Sr Sr11 1 0.80412634 0.55622429 0.60922779 1.0
Sr Sr12 1 0.19266069 0.44493728 0.38990780 1.0
Sr Sr13 1 0.18820422 0.43905528 0.88497475 1.0
Sr Sr14 1 0.19005537 0.94772331 0.39033271 1.0
Sr Sr15 1 0.69676930 0.44023586 0.38953926 1.0
Sr Sr16 1 0.69485092 0.43974600 0.88520895 1.0
Sr Sr17 1 0.69540281 0.94808570 0.38948596 1.0
Sr Sr18 1 0.69028277 0.94107560 0.88441543 1.0
Sr Sr19 1 0.05681178 0.31270206 0.11105526 1.0
Sr Sr20 1 0.05610639 0.30831031 0.60974963 1.0
Sr Sr21 1 0.05217108 0.80679808 0.60919668 1.0
Sr Sr22 1 0.56091549 0.30309058 0.61300964 1.0
Sr Sr23 1 0.55561237 0.80500771 0.11286869 1.0
Sr Sr24 1 0.55375430 0.79863737 0.61112865 1.0
Sr Sr25 1 0.44338934 0.19181064 0.39141437 1.0
Sr Sr26 1 0.43842797 0.18987750 0.88446980 1.0
Sr Sr27 1 0.44165195 0.69378503 0.39096961 1.0
Sr Sr28 1 0.44552164 0.69360103 0.88359908 1.0
Sr Sr29 1 0.95166921 0.19903583 0.39336994 1.0
Sr Sr30 1 0.94454671 0.19851194 0.88570936 1.0
Sr Sr31 1 0.94435391 0.70252191 0.39259689 1.0
Co Co32 1 0.99128832 0.00185251 0.99243659 1.0
Co Co33 1 0.99408384 0.49551895 0.99030248 1.0
Co Co34 1 0.49287874 0.99641697 0.99194315 1.0
Co Co35 1 0.49946479 0.99938636 0.50152579 1.0
Co Co36 1 0.49194676 0.49175094 0.98541145 1.0
Co Co37 1 0.49778404 0.49469494 0.49686417 1.0
Co Co38 1 0.24176786 0.74034329 0.98593471 1.0
Co Co39 1 0.24962472 0.75223560 0.50150418 1.0
Co Co40 1 0.74446003 0.24600736 0.98723468 1.0
Co Co41 1 0.75307499 0.25148616 0.50177104 1.0
Co Co42 1 0.74506847 0.74602915 0.99533726 1.0
Co Co43 1 0.74950108 0.75084670 0.49723458 1.0
Cu Cu44 1 0.00047721 0.00428068 0.50206001 1.0
Cu Cu45 1 0.00202043 0.50223490 0.50103525 1.0
Cu Cu46 1 0.24475489 0.24827690 0.99304938 1.0
Cu Cu47 1 0.25338773 0.25102114 0.50199799 1.0
Cu Cu48 1 0.12081292 0.11076106 0.25569678 1.0
Cu Cu49 1 0.11148089 0.10360892 0.74438608 1.0
Cu Cu50 1 0.12051381 0.60467214 0.25547170 1.0
Cu Cu51 1 0.11772233 0.59221450 0.74501441 1.0
Cu Cu52 1 0.62034829 0.10131399 0.25400796 1.0
Cu Cu53 1 0.61255746 0.09863260 0.74681270 1.0
Cu Cu54 1 0.61983931 0.61242207 0.25917400 1.0
Cu Cu55 1 0.61115628 0.59866217 0.74854274 1.0
Cu Cu56 1 0.36624337 0.39744917 0.25614288 1.0
Cu Cu57 1 0.36605789 0.39777562 0.74789606 1.0
Cu Cu58 1 0.37592784 0.89925362 0.25876678 1.0
Cu Cu59 1 0.36740153 0.89701100 0.74575397 1.0
Cu Cu60 1 0.87453524 0.40327356 0.25876275 1.0
Cu Cu61 1 0.86368442 0.39294705 0.74527231 1.0
Cu Cu62 1 0.86524619 0.89863128 0.25302784 1.0
Cu Cu63 1 0.85784354 0.90514543 0.74701621 1.0
O O64 1 0.12375679 0.12627482 0.49791667 1.0
O O65 1 0.10772110 0.11963410 0.99634698 1.0
O O66 1 0.12750591 0.63308535 0.49570699 1.0
O O67 1 0.11548478 0.61833151 0.99244042 1.0
O O68 1 0.62219183 0.11927178 0.49515736 1.0
O O69 1 0.61141626 0.10873035 0.99138923 1.0
O O70 1 0.61438005 0.61218365 0.49602076 1.0
O O71 1 0.61168118 0.61253543 0.99368010 1.0
O O72 1 0.12046473 0.37303736 0.99784186 1.0
O O73 1 0.13133058 0.37879257 0.50521377 1.0
O O74 1 0.13405773 0.86424873 0.99666008 1.0
O O75 1 0.12698438 0.87888773 0.50645266 1.0
O O76 1 0.62738904 0.36050070 0.99644190 1.0
O O77 1 0.63151283 0.36736448 0.50346651 1.0
O O78 1 0.62996635 0.86250587 0.99939244 1.0
O O79 1 0.62293511 0.87223054 0.50623131 1.0
O O80 1 0.37840963 0.11512956 0.49826561 1.0
O O81 1 0.36779783 0.12298065 0.99259665 1.0
O O82 1 0.37164694 0.61801348 0.49541386 1.0
O O83 1 0.36496377 0.63132768 0.99267353 1.0
O O84 1 0.86710657 0.13146093 0.49647941 1.0
O O85 1 0.86086602 0.13177462 0.99432897 1.0
O O86 1 0.86519929 0.62962324 0.49791399 1.0
O O87 1 0.86155135 0.62823352 0.99348524 1.0
O O88 1 0.38066507 0.38384107 0.99631515 1.0
O O89 1 0.38872765 0.38059641 0.50633320 1.0
O O90 1 0.38668237 0.87877955 0.99702923 1.0
O O91 1 0.37204636 0.87152925 0.50638023 1.0
O O92 1 0.87518588 0.37918550 0.99683180 1.0
O O93 1 0.87659520 0.38141358 0.50672870 1.0
O O94 1 0.87958723 0.88630456 0.99901738 1.0
O O95 1 0.87379013 0.88310462 0.50560062 1.0
O O96 1 0.07193404 0.09361585 0.14370076 1.0
O O97 1 0.06619975 0.08970857 0.63365649 1.0
O O98 1 0.07053070 0.57887877 0.14337568 1.0
O O99 1 0.07973451 0.58868325 0.63594619 1.0
O O100 1 0.57063818 0.07580195 0.14090237 1.0
O O101 1 0.57682445 0.08300108 0.63618977 1.0
O O102 1 0.57457318 0.59454098 0.14902172 1.0
O O103 1 0.57845688 0.58230234 0.63892224 1.0
O O104 1 0.43812822 0.40755850 0.36659407 1.0
O O105 1 0.44156264 0.41256981 0.86052080 1.0
O O106 1 0.44048515 0.91047010 0.36932980 1.0
O O107 1 0.43762733 0.91225454 0.85779368 1.0
O O108 1 0.94131682 0.41593431 0.36939286 1.0
O O109 1 0.93484372 0.41560590 0.85766093 1.0
O O110 1 0.93406607 0.91402028 0.36391035 1.0
O O111 1 0.92538554 0.92879116 0.86149158 1.0
O O112 1 0.31842153 0.31304656 0.14397177 1.0
O O113 1 0.32618971 0.30492898 0.63662271 1.0
O O114 1 0.33612739 0.81368796 0.14794055 1.0
O O115 1 0.32918457 0.79782249 0.63639732 1.0
O O116 1 0.83378273 0.31489255 0.14801908 1.0
O O117 1 0.81566949 0.29656082 0.63450252 1.0
O O118 1 0.81876417 0.80905256 0.13939594 1.0
O O119 1 0.82269943 0.80304840 0.63781293 1.0
O O120 1 0.19034606 0.20225243 0.36726581 1.0
O O121 1 0.18245203 0.19409160 0.85655898 1.0
O O122 1 0.19477037 0.70466772 0.36494244 1.0
O O123 1 0.18970164 0.68569053 0.85809470 1.0
O O124 1 0.69739638 0.20084765 0.36276518 1.0
O O125 1 0.68848338 0.19495616 0.85904240 1.0
O O126 1 0.68947108 0.70758477 0.37095148 1.0
O O127 1 0.67537053 0.69567338 0.86119988 1.0
O O128 1 0.47235425 0.04642453 0.26418010 1.0
O O129 1 0.45397658 0.05230373 0.74785319 1.0
O O130 1 0.47244509 0.53836019 0.26273252 1.0
O O131 1 0.45061392 0.54860880 0.74662188 1.0
O O132 1 0.97412242 0.03968773 0.26205508 1.0
O O133 1 0.95519342 0.05028753 0.74839766 1.0
O O134 1 0.97205668 0.55052328 0.26577350 1.0
O O135 1 0.95806539 0.52895853 0.73552039 1.0
O O136 1 0.20859053 0.45285474 0.25324904 1.0
O O137 1 0.20441553 0.43884511 0.74782728 1.0
O O138 1 0.22576204 0.97307857 0.26129819 1.0
O O139 1 0.20894965 0.96093951 0.73613121 1.0
O O140 1 0.72362985 0.47161378 0.26167206 1.0
O O141 1 0.70786748 0.45321644 0.75102398 1.0
O O142 1 0.70659526 0.94778395 0.25097323 1.0
O O143 1 0.69620072 0.94362315 0.74627709 1.0
