Ba3Sr(Cu2O5)2
高熵材料 HEAMP-ID: mp-1076189 · 空间群: P1 (#1)
基础信息
化学式
Ba3Sr(Cu2O5)2
MP-ID
mp-1076189
元素数
4
位点数
144
密度
5.7009
g/cm³
体积
2,129.30
ų
晶胞参数 a
11.2939
Å
晶胞参数 b
11.2246
Å
晶胞参数 c
18.5922
Å
α 角
107.58
°
β 角
107.73
°
γ 角
89.96
°
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 |
|---|---|---|---|
| 5.26 | 16.7967 | 3.3 | (0,0,1) |
| 10.53 | 8.3983 | 22.2 | (0,0,2) |
| 16.65 | 5.3230 | 5.4 | (0,2,0) |
| 16.65 | 5.3230 | 3.8 | (0,2,-2) |
| 21.16 | 4.1992 | 9.5 | (0,0,4) |
| 22.33 | 3.9820 | 10.7 | (2,2,-2) |
| 22.34 | 3.9794 | 10.7 | (2,-2,0) |
| 22.43 | 3.9638 | 3.7 | (0,2,2) |
| 22.43 | 3.9637 | 2.4 | (0,2,-4) |
| 24.74 | 3.5986 | 2.0 | (2,2,-4) |
| 24.75 | 3.5974 | 2.8 | (2,2,0) |
| 24.75 | 3.5968 | 2.2 | (2,-2,-2) |
| 24.76 | 3.5955 | 2.6 | (2,-2,2) |
| 30.94 | 2.8900 | 85.3 | (2,2,-6) |
| 30.95 | 2.8891 | 84.8 | (2,-2,-4) |
| 30.96 | 2.8888 | 84.4 | (2,2,2) |
| 30.97 | 2.8878 | 84.7 | (2,-2,4) |
| 31.03 | 2.8825 | 1.4 | (0,2,4) |
| 31.03 | 2.8824 | 2.0 | (0,2,-6) |
| 31.69 | 2.8235 | 100.0 | (4,0,-2) |
| 31.89 | 2.8061 | 90.5 | (0,4,-2) |
| 31.97 | 2.7994 | 3.7 | (0,0,6) |
| 38.41 | 2.3438 | 11.6 | (4,0,-6) |
| 38.43 | 2.3424 | 11.6 | (4,0,2) |
能量属性
形成能/原子
-1.83346
eV/atom
能量/原子
-5.90711
eV/atom
凸包距离
0.1034
eV/atom
未修正能量
-5.5255
eV/atom
体积/原子
14.79
ų
c/a 比
1.6462
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
No
总磁矩
0.0007
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
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
1.1200
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.3116
J/mol·K
Ω 参数
0.0000
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
56.300%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0655
越小混合越稳定
VEC
5.111
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.000
kJ/mol 且负值为放热混合
熵归一化
0.8079
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-1076189
参考引用
The crystal structure and related material properties of Ba3Sr(Cu2O5)2 were obtained from the Materials Project database (MP-ID: mp-1076189, 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_Ba3Sr(Cu2O5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.29391226
_cell_length_b 11.22454960
_cell_length_c 18.59220691
_cell_angle_alpha 107.58008044
_cell_angle_beta 107.72758871
_cell_angle_gamma 89.96288131
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Sr(Cu2O5)2
_chemical_formula_sum 'Ba24 Sr8 Cu32 O80'
_cell_volume 2129.29708424
_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
Ba Ba0 1 0.30716700 0.05680700 0.11291800 1.0
Ba Ba1 1 0.30710300 0.05957500 0.61652100 1.0
Ba Ba2 1 0.30707000 0.55477600 0.11214800 1.0
Ba Ba3 1 0.80721400 0.05760800 0.11522000 1.0
Ba Ba4 1 0.80607000 0.55558100 0.11314600 1.0
Ba Ba5 1 0.80842900 0.55572400 0.61365700 1.0
Ba Ba6 1 0.19248700 0.44297600 0.38769000 1.0
Ba Ba7 1 0.19338400 0.94688600 0.38916300 1.0
Ba Ba8 1 0.19329300 0.94242800 0.88366900 1.0
Ba Ba9 1 0.69607800 0.44293200 0.38815000 1.0
Ba Ba10 1 0.69220500 0.44169700 0.88402300 1.0
Ba Ba11 1 0.69576700 0.94598600 0.38835300 1.0
Ba Ba12 1 0.69168300 0.94307000 0.88559100 1.0
Ba Ba13 1 0.05721000 0.30701600 0.11251200 1.0
Ba Ba14 1 0.05801100 0.80548400 0.11290300 1.0
Ba Ba15 1 0.55571800 0.30775400 0.11289700 1.0
Ba Ba16 1 0.55576000 0.80571200 0.11275600 1.0
Ba Ba17 1 0.55754500 0.80716400 0.61433800 1.0
Ba Ba18 1 0.44428700 0.19385500 0.38823700 1.0
Ba Ba19 1 0.44417500 0.69354500 0.38786900 1.0
Ba Ba20 1 0.44217200 0.69214500 0.88446800 1.0
Ba Ba21 1 0.94305500 0.19282100 0.88390700 1.0
Ba Ba22 1 0.94387100 0.69411100 0.38807200 1.0
Ba Ba23 1 0.94410900 0.69290600 0.88524100 1.0
Sr Sr24 1 0.30575900 0.55511000 0.60811400 1.0
Sr Sr25 1 0.80902600 0.05832000 0.60846800 1.0
Sr Sr26 1 0.19915700 0.44133500 0.88951800 1.0
Sr Sr27 1 0.05728300 0.30267500 0.60923100 1.0
Sr Sr28 1 0.05709400 0.79961700 0.60768800 1.0
Sr Sr29 1 0.55623300 0.30068800 0.60750800 1.0
Sr Sr30 1 0.44838100 0.19925100 0.89162400 1.0
Sr Sr31 1 0.95054100 0.19966100 0.39544100 1.0
Cu Cu32 1 0.00093900 0.99989700 0.99922900 1.0
Cu Cu33 1 0.00413900 0.00383500 0.50600000 1.0
Cu Cu34 1 0.00058100 0.49815100 0.99669900 1.0
Cu Cu35 1 0.00539200 0.50200300 0.50598000 1.0
Cu Cu36 1 0.49958200 0.99920500 0.99702700 1.0
Cu Cu37 1 0.50477700 0.00314100 0.50532900 1.0
Cu Cu38 1 0.49872700 0.49745100 0.99541900 1.0
Cu Cu39 1 0.50399600 0.50219500 0.50630700 1.0
Cu Cu40 1 0.24967200 0.24774200 0.99516100 1.0
Cu Cu41 1 0.25444000 0.25380500 0.50636900 1.0
Cu Cu42 1 0.24983400 0.74741800 0.99656200 1.0
Cu Cu43 1 0.25325700 0.75200800 0.50483600 1.0
Cu Cu44 1 0.74943800 0.24833800 0.99671800 1.0
Cu Cu45 1 0.75568900 0.25203400 0.50541000 1.0
Cu Cu46 1 0.75096100 0.74950600 0.99915800 1.0
Cu Cu47 1 0.75565300 0.75398700 0.50645100 1.0
Cu Cu48 1 0.11316200 0.09914900 0.25268800 1.0
Cu Cu49 1 0.11203600 0.09756400 0.74585500 1.0
Cu Cu50 1 0.11527200 0.59798300 0.25076900 1.0
Cu Cu51 1 0.11564600 0.59043100 0.74848900 1.0
Cu Cu52 1 0.61803500 0.09886500 0.25118000 1.0
Cu Cu53 1 0.61290900 0.09937400 0.75067900 1.0
Cu Cu54 1 0.61639100 0.59866600 0.25067100 1.0
Cu Cu55 1 0.60804700 0.58798400 0.74539000 1.0
Cu Cu56 1 0.36582600 0.40158500 0.25046500 1.0
Cu Cu57 1 0.35806000 0.40300800 0.74745700 1.0
Cu Cu58 1 0.36497300 0.90314900 0.25052700 1.0
Cu Cu59 1 0.35964100 0.90486500 0.74900800 1.0
Cu Cu60 1 0.86601700 0.39877900 0.25126900 1.0
Cu Cu61 1 0.86390300 0.39912400 0.74696000 1.0
Cu Cu62 1 0.86663900 0.90707900 0.25282300 1.0
Cu Cu63 1 0.86519100 0.90621400 0.74669700 1.0
O O64 1 0.12060400 0.13006800 0.49947200 1.0
O O65 1 0.12397700 0.12445900 0.99617300 1.0
O O66 1 0.12720500 0.62544700 0.50338000 1.0
O O67 1 0.12526200 0.61906200 0.99341100 1.0
O O68 1 0.62868500 0.12738400 0.50398500 1.0
O O69 1 0.61962900 0.12570000 0.99466200 1.0
O O70 1 0.62486600 0.62535400 0.49948000 1.0
O O71 1 0.62261000 0.62333700 0.99651400 1.0
O O72 1 0.12701800 0.37516500 0.99695100 1.0
O O73 1 0.12858000 0.37755500 0.50812800 1.0
O O74 1 0.12570400 0.87469300 0.00100200 1.0
O O75 1 0.12583000 0.87592800 0.50719700 1.0
O O76 1 0.62143700 0.37203700 0.99817200 1.0
O O77 1 0.62644000 0.37387600 0.50628200 1.0
O O78 1 0.62568400 0.87543900 0.00141200 1.0
O O79 1 0.63272700 0.88197800 0.50724100 1.0
O O80 1 0.37841700 0.12853000 0.50231500 1.0
O O81 1 0.37462700 0.12471400 0.99274600 1.0
O O82 1 0.37238500 0.62239900 0.50115800 1.0
O O83 1 0.36923500 0.61735600 0.99282900 1.0
O O84 1 0.87832700 0.12708800 0.50032200 1.0
O O85 1 0.87328700 0.12318700 0.99747900 1.0
O O86 1 0.87937100 0.62641000 0.50143000 1.0
O O87 1 0.87377900 0.62288300 0.99697900 1.0
O O88 1 0.37296200 0.37313600 0.99549900 1.0
O O89 1 0.37909300 0.38032700 0.50965400 1.0
O O90 1 0.37500000 0.87607500 0.00073300 1.0
O O91 1 0.37685400 0.87872500 0.50438800 1.0
O O92 1 0.87527800 0.37624700 0.00031200 1.0
O O93 1 0.88382200 0.37333400 0.50506600 1.0
O O94 1 0.87560400 0.87685900 0.00184500 1.0
O O95 1 0.88124800 0.88235100 0.51029200 1.0
O O96 1 0.07125200 0.08277900 0.14612900 1.0
O O97 1 0.06744100 0.09277600 0.64074000 1.0
O O98 1 0.07298300 0.58237900 0.14451700 1.0
O O99 1 0.08253600 0.58744600 0.64457800 1.0
O O100 1 0.57209700 0.08414700 0.14484900 1.0
O O101 1 0.57872100 0.09117300 0.64569500 1.0
O O102 1 0.57198400 0.58161900 0.14417800 1.0
O O103 1 0.56657000 0.58012300 0.64007200 1.0
O O104 1 0.42900600 0.41614900 0.35666500 1.0
O O105 1 0.42293900 0.41073300 0.85331700 1.0
O O106 1 0.42930900 0.91835400 0.35663700 1.0
O O107 1 0.42481400 0.91885300 0.85507300 1.0
O O108 1 0.92921900 0.40693300 0.35649500 1.0
O O109 1 0.93300400 0.41844400 0.85365600 1.0
O O110 1 0.92919500 0.91862200 0.35859100 1.0
O O111 1 0.92837300 0.91873900 0.85249500 1.0
O O112 1 0.32224600 0.31169800 0.14394200 1.0
O O113 1 0.32200100 0.31105200 0.64109500 1.0
O O114 1 0.32211800 0.81092600 0.14442200 1.0
O O115 1 0.32030000 0.80419000 0.64411400 1.0
O O116 1 0.82161500 0.31168600 0.14429400 1.0
O O117 1 0.82730700 0.30201400 0.64155500 1.0
O O118 1 0.82573100 0.81432400 0.14669100 1.0
O O119 1 0.82926400 0.80984800 0.64183800 1.0
O O120 1 0.17710700 0.19117200 0.35931300 1.0
O O121 1 0.18447600 0.19042800 0.85158900 1.0
O O122 1 0.17822500 0.69020000 0.35680900 1.0
O O123 1 0.17882500 0.68463000 0.85435600 1.0
O O124 1 0.68855200 0.18830700 0.35743000 1.0
O O125 1 0.67540500 0.18935100 0.85776500 1.0
O O126 1 0.67981300 0.69055600 0.35667100 1.0
O O127 1 0.67516500 0.68161400 0.85099100 1.0
O O128 1 0.46655900 0.03858700 0.25132400 1.0
O O129 1 0.46129000 0.04789100 0.75687900 1.0
O O130 1 0.46583400 0.53665400 0.25049200 1.0
O O131 1 0.44950200 0.54129200 0.74248600 1.0
O O132 1 0.96208400 0.05289800 0.26013100 1.0
O O133 1 0.95493100 0.04609300 0.74200700 1.0
O O134 1 0.96561400 0.53526500 0.25153300 1.0
O O135 1 0.96135200 0.53744400 0.74779600 1.0
O O136 1 0.21534800 0.46327900 0.25091700 1.0
O O137 1 0.20006400 0.44165600 0.74918000 1.0
O O138 1 0.21374300 0.96442700 0.25105900 1.0
O O139 1 0.19992600 0.95126100 0.73876700 1.0
O O140 1 0.71641400 0.46360200 0.25122800 1.0
O O141 1 0.70462300 0.44774100 0.73987000 1.0
O O142 1 0.71216300 0.95947800 0.24902200 1.0
O O143 1 0.71325100 0.96431000 0.74961900 1.0
