BaSr7Co5Cu3O20
高熵材料 HEAMP-ID: mp-1100068 · 空间群: P1 (#1)
基础信息
化学式
BaSr7Co5Cu3O20
MP-ID
mp-1100068
元素数
5
位点数
144
密度
5.2344
g/cm³
体积
1,974.42
ų
晶胞参数 a
11.0192
Å
晶胞参数 b
11.0795
Å
晶胞参数 c
17.9811
Å
α 角
108.25
°
β 角
107.99
°
γ 角
89.23
°
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 |
|---|---|---|---|
| 5.46 | 16.1738 | 1.4 | (0,0,1) |
| 10.94 | 8.0869 | 16.1 | (0,0,2) |
| 16.91 | 5.2423 | 3.1 | (0,2,-2) |
| 16.93 | 5.2385 | 4.8 | (0,2,0) |
| 21.98 | 4.0434 | 2.5 | (0,0,4) |
| 22.61 | 3.9326 | 3.5 | (2,2,-2) |
| 22.92 | 3.8802 | 3.1 | (2,-2,0) |
| 23.01 | 3.8657 | 3.6 | (0,2,-4) |
| 23.03 | 3.8612 | 5.7 | (0,2,2) |
| 25.18 | 3.5374 | 1.4 | (2,2,0) |
| 25.19 | 3.5358 | 3.4 | (2,2,-4) |
| 25.44 | 3.5013 | 1.4 | (2,-2,2) |
| 25.48 | 3.4953 | 3.3 | (2,-2,-2) |
| 31.73 | 2.8199 | 79.4 | (2,2,2) |
| 31.75 | 2.8184 | 78.3 | (2,2,-6) |
| 31.93 | 2.8027 | 78.2 | (2,-2,4) |
| 32.00 | 2.7966 | 77.2 | (2,-2,-4) |
| 32.02 | 2.7948 | 3.2 | (0,2,-6) |
| 32.06 | 2.7919 | 2.4 | (0,2,4) |
| 32.32 | 2.7696 | 92.4 | (0,4,-2) |
| 32.51 | 2.7545 | 100.0 | (4,0,-2) |
| 33.24 | 2.6956 | 3.1 | (0,0,6) |
| 36.54 | 2.4591 | 1.2 | (2,4,-4) |
| 36.93 | 2.4340 | 1.1 | (2,-4,2) |
能量属性
形成能/原子
-2.01422
eV/atom
能量/原子
-6.47783
eV/atom
凸包距离
0.0736
eV/atom
未修正能量
-5.8687
eV/atom
体积/原子
13.71
ų
c/a 比
1.6318
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
71.6130
μB
磁有序
FiM
磁性位点数
69
磁化强度/体积
0.036270
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
1.2258
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.1910
J/mol·K
Ω 参数
22.7871
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
54.196%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0544
越小混合越稳定
VEC
4.833
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
0.7616
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-1100068
参考引用
The crystal structure and related material properties of BaSr7Co5Cu3O20 were obtained from the Materials Project database (MP-ID: mp-1100068, 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_BaSr7Co5Cu3O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.01918154
_cell_length_b 11.07944988
_cell_length_c 17.98106335
_cell_angle_alpha 108.25479584
_cell_angle_beta 107.98706479
_cell_angle_gamma 89.23116183
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr7Co5Cu3O20
_chemical_formula_sum 'Ba4 Sr28 Co20 Cu12 O80'
_cell_volume 1974.42161516
_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 0.30930670 0.06337694 0.11871478 1.0
Ba Ba1 1 0.31099236 0.56105363 0.11731106 1.0
Ba Ba2 1 0.80937939 0.05823952 0.11907188 1.0
Ba Ba3 1 0.05549943 0.80476295 0.11487715 1.0
Sr Sr4 1 0.30838295 0.06099208 0.61438163 1.0
Sr Sr5 1 0.30991986 0.55873661 0.61386219 1.0
Sr Sr6 1 0.80629678 0.06209156 0.61319572 1.0
Sr Sr7 1 0.80562900 0.55883216 0.11161467 1.0
Sr Sr8 1 0.80738461 0.55757379 0.61369657 1.0
Sr Sr9 1 0.19840236 0.44169127 0.39136908 1.0
Sr Sr10 1 0.19292120 0.44016228 0.88392236 1.0
Sr Sr11 1 0.19630037 0.93881909 0.39199036 1.0
Sr Sr12 1 0.19523484 0.94165320 0.88468393 1.0
Sr Sr13 1 0.69188022 0.43958952 0.38744314 1.0
Sr Sr14 1 0.69195509 0.43804519 0.88371875 1.0
Sr Sr15 1 0.69417205 0.94314023 0.38637968 1.0
Sr Sr16 1 0.69087264 0.93941231 0.88524532 1.0
Sr Sr17 1 0.05663373 0.30136664 0.10840588 1.0
Sr Sr18 1 0.05603098 0.30272236 0.61381942 1.0
Sr Sr19 1 0.05684661 0.80536443 0.61436515 1.0
Sr Sr20 1 0.55445624 0.30337020 0.11158168 1.0
Sr Sr21 1 0.55974612 0.30479444 0.61367611 1.0
Sr Sr22 1 0.55937967 0.80393567 0.11267503 1.0
Sr Sr23 1 0.55780148 0.80570018 0.61440465 1.0
Sr Sr24 1 0.44480589 0.20242661 0.39148750 1.0
Sr Sr25 1 0.44425654 0.19264121 0.88410051 1.0
Sr Sr26 1 0.44596054 0.69851632 0.39040785 1.0
Sr Sr27 1 0.44207888 0.69699679 0.88388734 1.0
Sr Sr28 1 0.94634096 0.19647984 0.39027205 1.0
Sr Sr29 1 0.94374965 0.19333933 0.88349668 1.0
Sr Sr30 1 0.94488291 0.70159192 0.39061820 1.0
Sr Sr31 1 0.94161991 0.69432256 0.88315014 1.0
Co Co32 1 0.99104469 0.99196861 0.98200069 1.0
Co Co33 1 0.00384818 0.00355700 0.50288295 1.0
Co Co34 1 0.99327372 0.49305180 0.98637669 1.0
Co Co35 1 0.00701574 0.50375580 0.50835995 1.0
Co Co36 1 0.49686895 0.99782102 0.99340595 1.0
Co Co37 1 0.50202547 0.00257473 0.50175818 1.0
Co Co38 1 0.49588129 0.49406912 0.98727192 1.0
Co Co39 1 0.50052279 0.50088323 0.50296186 1.0
Co Co40 1 0.24363575 0.24492451 0.99061374 1.0
Co Co41 1 0.25675216 0.25636779 0.51096873 1.0
Co Co42 1 0.24643687 0.74821046 0.98997118 1.0
Co Co43 1 0.25631014 0.75536688 0.51044980 1.0
Co Co44 1 0.74846523 0.24572038 0.99060300 1.0
Co Co45 1 0.75175822 0.25147536 0.50093951 1.0
Co Co46 1 0.74531688 0.74567752 0.98968887 1.0
Co Co47 1 0.75582864 0.75479248 0.50772597 1.0
Co Co48 1 0.11844531 0.09498121 0.25747947 1.0
Co Co49 1 0.10752529 0.58665059 0.25089284 1.0
Co Co50 1 0.62195037 0.59510798 0.25325712 1.0
Co Co51 1 0.86321340 0.40657834 0.25044348 1.0
Cu Cu52 1 0.11359816 0.09848284 0.74860008 1.0
Cu Cu53 1 0.11473413 0.59870334 0.74843274 1.0
Cu Cu54 1 0.61807886 0.10367571 0.25336171 1.0
Cu Cu55 1 0.61517048 0.09824357 0.74906810 1.0
Cu Cu56 1 0.61281211 0.59865739 0.74872597 1.0
Cu Cu57 1 0.35734896 0.40751199 0.25347342 1.0
Cu Cu58 1 0.36353491 0.40068540 0.74926754 1.0
Cu Cu59 1 0.37148293 0.90315087 0.25566247 1.0
Cu Cu60 1 0.36295145 0.89998920 0.74872802 1.0
Cu Cu61 1 0.86244316 0.39994530 0.74877856 1.0
Cu Cu62 1 0.86206962 0.88772695 0.25340723 1.0
Cu Cu63 1 0.86242798 0.90010129 0.74732446 1.0
O O64 1 0.12844140 0.12814459 0.49566128 1.0
O O65 1 0.11563997 0.11853457 0.99022961 1.0
O O66 1 0.13326010 0.63222854 0.49600033 1.0
O O67 1 0.11045928 0.61293840 0.98917905 1.0
O O68 1 0.63159170 0.13422822 0.49681218 1.0
O O69 1 0.61392736 0.11460425 0.99320527 1.0
O O70 1 0.63354448 0.63403054 0.49585843 1.0
O O71 1 0.61289840 0.61264782 0.99188975 1.0
O O72 1 0.13189785 0.36716723 0.99697360 1.0
O O73 1 0.12374067 0.38385916 0.50667470 1.0
O O74 1 0.12947714 0.86762269 0.99669609 1.0
O O75 1 0.12106126 0.88378767 0.50647759 1.0
O O76 1 0.63620535 0.36809109 0.00321574 1.0
O O77 1 0.62297866 0.38714189 0.50491870 1.0
O O78 1 0.62860282 0.86290689 0.99903310 1.0
O O79 1 0.62184263 0.88629350 0.50664654 1.0
O O80 1 0.38016133 0.11769284 0.49728816 1.0
O O81 1 0.36665598 0.13272176 0.99327151 1.0
O O82 1 0.38405583 0.61929082 0.49803083 1.0
O O83 1 0.36494388 0.63044803 0.99166000 1.0
O O84 1 0.88011134 0.11436338 0.49779528 1.0
O O85 1 0.86648368 0.12718714 0.99140375 1.0
O O86 1 0.88192193 0.61259828 0.49474198 1.0
O O87 1 0.85997369 0.62457200 0.99112970 1.0
O O88 1 0.38705596 0.38482475 0.99924827 1.0
O O89 1 0.37760222 0.37710474 0.50927440 1.0
O O90 1 0.38347098 0.88431576 0.99867757 1.0
O O91 1 0.37031981 0.87208264 0.50707794 1.0
O O92 1 0.88514255 0.38400366 0.00078387 1.0
O O93 1 0.87258267 0.36990125 0.50583266 1.0
O O94 1 0.87719598 0.87825765 0.99676825 1.0
O O95 1 0.87131823 0.87157509 0.50792028 1.0
O O96 1 0.08483675 0.10724323 0.15642560 1.0
O O97 1 0.07629229 0.08520510 0.63764381 1.0
O O98 1 0.07438309 0.58281761 0.14504934 1.0
O O99 1 0.07495956 0.58505594 0.63512067 1.0
O O100 1 0.57190106 0.08802391 0.14097787 1.0
O O101 1 0.57530146 0.08673549 0.63687530 1.0
O O102 1 0.58756550 0.59763795 0.14909860 1.0
O O103 1 0.57587397 0.58630668 0.63778293 1.0
O O104 1 0.43577902 0.41849976 0.36496745 1.0
O O105 1 0.43940634 0.41164523 0.86074833 1.0
O O106 1 0.43949243 0.91484443 0.36740913 1.0
O O107 1 0.43733484 0.91595404 0.86091459 1.0
O O108 1 0.93917517 0.40202169 0.35414303 1.0
O O109 1 0.93585771 0.41229271 0.86052175 1.0
O O110 1 0.93771935 0.91397978 0.36578309 1.0
O O111 1 0.93620601 0.91346701 0.85821736 1.0
O O112 1 0.32629447 0.31961253 0.14038533 1.0
O O113 1 0.32370956 0.30223299 0.63811788 1.0
O O114 1 0.33199887 0.81649562 0.14214255 1.0
O O115 1 0.32485930 0.80030066 0.63660636 1.0
O O116 1 0.83337135 0.31222821 0.14278264 1.0
O O117 1 0.82376422 0.30372140 0.63731463 1.0
O O118 1 0.81867460 0.80126243 0.14076261 1.0
O O119 1 0.82465513 0.79866157 0.63598175 1.0
O O120 1 0.19636234 0.20822023 0.35669366 1.0
O O121 1 0.18929407 0.19650751 0.86026656 1.0
O O122 1 0.19066166 0.69735766 0.35271151 1.0
O O123 1 0.18885824 0.69869109 0.86114067 1.0
O O124 1 0.69427597 0.19864570 0.36522240 1.0
O O125 1 0.68848390 0.19754024 0.86301038 1.0
O O126 1 0.69559902 0.70388196 0.35680126 1.0
O O127 1 0.68581978 0.69547217 0.86059051 1.0
O O128 1 0.46457178 0.05224848 0.26270351 1.0
O O129 1 0.45053489 0.04993634 0.74835994 1.0
O O130 1 0.46349066 0.54876663 0.26034151 1.0
O O131 1 0.44976839 0.55198690 0.74890536 1.0
O O132 1 0.96630043 0.04628338 0.26051120 1.0
O O133 1 0.94979218 0.05180248 0.74755379 1.0
O O134 1 0.93480822 0.56653945 0.25304491 1.0
O O135 1 0.95058570 0.55074635 0.74886053 1.0
O O136 1 0.17885340 0.42812204 0.25063211 1.0
O O137 1 0.19889556 0.44494156 0.74834499 1.0
O O138 1 0.20537661 0.95443588 0.25912310 1.0
O O139 1 0.19606232 0.93916777 0.74882477 1.0
O O140 1 0.69004047 0.43302396 0.25037943 1.0
O O141 1 0.69677892 0.44091310 0.74919650 1.0
O O142 1 0.70181497 0.94679379 0.24969567 1.0
O O143 1 0.69910156 0.94441304 0.75022803 1.0
