Ba7Sr(Cu2O5)4
高熵材料 HEAMP-ID: mp-1099795 · 空间群: P1 (#1)
基础信息
化学式
Ba7Sr(Cu2O5)4
MP-ID
mp-1099795
元素数
4
位点数
144
密度
5.7011
g/cm³
体积
2,187.14
ų
晶胞参数 a
11.3564
Å
晶胞参数 b
11.3441
Å
晶胞参数 c
18.7813
Å
α 角
107.59
°
β 角
107.61
°
γ 角
90.02
°
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 |
|---|---|---|---|
| 10.42 | 8.4886 | 22.0 | (0,0,2) |
| 16.48 | 5.3802 | 3.9 | (0,2,-2) |
| 16.48 | 5.3793 | 5.6 | (0,2,0) |
| 20.93 | 4.2443 | 11.8 | (0,0,4) |
| 22.15 | 4.0137 | 12.8 | (2,-2,0) |
| 22.16 | 4.0122 | 12.8 | (2,2,-2) |
| 22.19 | 4.0067 | 2.1 | (0,2,-4) |
| 22.19 | 4.0056 | 3.3 | (0,2,2) |
| 24.53 | 3.6286 | 2.2 | (2,-2,-2) |
| 24.53 | 3.6284 | 2.7 | (2,-2,2) |
| 24.54 | 3.6280 | 2.1 | (2,2,-4) |
| 24.55 | 3.6267 | 2.9 | (2,2,0) |
| 30.66 | 2.9163 | 87.0 | (2,-2,-4) |
| 30.66 | 2.9163 | 87.3 | (2,2,-6) |
| 30.66 | 2.9161 | 86.7 | (2,-2,4) |
| 30.67 | 2.9150 | 86.3 | (2,2,2) |
| 30.68 | 2.9137 | 1.9 | (0,2,-6) |
| 30.69 | 2.9130 | 1.3 | (0,2,4) |
| 31.51 | 2.8391 | 100.0 | (4,0,-2) |
| 31.55 | 2.8360 | 91.6 | (0,4,-2) |
| 31.62 | 2.8295 | 3.9 | (0,0,6) |
| 38.13 | 2.3602 | 12.5 | (4,0,-6) |
| 38.14 | 2.3594 | 12.5 | (4,0,2) |
| 38.16 | 2.3584 | 14.5 | (0,4,-6) |
能量属性
形成能/原子
-1.82585
eV/atom
能量/原子
-5.90579
eV/atom
凸包距离
0.1057
eV/atom
未修正能量
-5.5241
eV/atom
体积/原子
15.19
ų
c/a 比
1.6538
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
0.0156
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000010
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
1.0788
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.9688
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
56.697%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0680
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
0.7782
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-1099795
参考引用
The crystal structure and related material properties of Ba7Sr(Cu2O5)4 were obtained from the Materials Project database (MP-ID: mp-1099795, 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_Ba7Sr(Cu2O5)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.35643350
_cell_length_b 11.34413732
_cell_length_c 18.78132848
_cell_angle_alpha 107.58613773
_cell_angle_beta 107.61118020
_cell_angle_gamma 90.02230949
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba7Sr(Cu2O5)4
_chemical_formula_sum 'Ba28 Sr4 Cu32 O80'
_cell_volume 2187.14448460
_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 0.30696800 0.05588900 0.11258300 1.0
Ba Ba1 1 0.30779600 0.05789600 0.61609000 1.0
Ba Ba2 1 0.30663100 0.55411100 0.11212000 1.0
Ba Ba3 1 0.80536400 0.05615600 0.11281000 1.0
Ba Ba4 1 0.80710400 0.05800300 0.61485200 1.0
Ba Ba5 1 0.80545900 0.55414600 0.11239500 1.0
Ba Ba6 1 0.80666900 0.55543400 0.61360000 1.0
Ba Ba7 1 0.19424000 0.44389800 0.38860300 1.0
Ba Ba8 1 0.19273100 0.44200700 0.88447600 1.0
Ba Ba9 1 0.19467600 0.94736800 0.38934800 1.0
Ba Ba10 1 0.19271600 0.94379500 0.88527400 1.0
Ba Ba11 1 0.69433000 0.44385900 0.38845300 1.0
Ba Ba12 1 0.69195800 0.44277600 0.88452400 1.0
Ba Ba13 1 0.69409600 0.94699700 0.38862700 1.0
Ba Ba14 1 0.69205100 0.94309400 0.88572000 1.0
Ba Ba15 1 0.05636700 0.30784700 0.11300700 1.0
Ba Ba16 1 0.05651200 0.80735800 0.11346900 1.0
Ba Ba17 1 0.05709400 0.80620500 0.61357600 1.0
Ba Ba18 1 0.55612000 0.30737700 0.11274000 1.0
Ba Ba19 1 0.55600200 0.80731900 0.11275200 1.0
Ba Ba20 1 0.55627300 0.80728900 0.61362700 1.0
Ba Ba21 1 0.44346300 0.19362800 0.38816400 1.0
Ba Ba22 1 0.44298800 0.69237600 0.38783900 1.0
Ba Ba23 1 0.44345100 0.69220800 0.88576000 1.0
Ba Ba24 1 0.94501200 0.19392100 0.38848000 1.0
Ba Ba25 1 0.94293500 0.19278400 0.88645900 1.0
Ba Ba26 1 0.94459300 0.69247200 0.38811300 1.0
Ba Ba27 1 0.94388700 0.69308900 0.88693700 1.0
Sr Sr28 1 0.30628500 0.55478300 0.60746300 1.0
Sr Sr29 1 0.05579900 0.30248300 0.60668900 1.0
Sr Sr30 1 0.55402800 0.30137700 0.60628600 1.0
Sr Sr31 1 0.44876300 0.19844300 0.89267400 1.0
Cu Cu32 1 0.00038700 0.99950000 0.99906400 1.0
Cu Cu33 1 0.00299700 0.00260300 0.50416300 1.0
Cu Cu34 1 0.00044800 0.49951000 0.99913600 1.0
Cu Cu35 1 0.00590100 0.50314100 0.50772200 1.0
Cu Cu36 1 0.49842100 0.99817400 0.99559300 1.0
Cu Cu37 1 0.50227800 0.00217800 0.50347700 1.0
Cu Cu38 1 0.49991400 0.49897400 0.99809800 1.0
Cu Cu39 1 0.50432100 0.50332600 0.50801800 1.0
Cu Cu40 1 0.24988900 0.24790200 0.99606700 1.0
Cu Cu41 1 0.25684000 0.25563800 0.51065000 1.0
Cu Cu42 1 0.25091300 0.74913400 0.99938800 1.0
Cu Cu43 1 0.25221600 0.75116300 0.50281000 1.0
Cu Cu44 1 0.74826700 0.24777700 0.99553200 1.0
Cu Cu45 1 0.75542100 0.25375300 0.50767600 1.0
Cu Cu46 1 0.75080600 0.74942200 0.00005200 1.0
Cu Cu47 1 0.75175600 0.75100600 0.50202900 1.0
Cu Cu48 1 0.11572700 0.09816000 0.25015300 1.0
Cu Cu49 1 0.11866000 0.10110300 0.75000100 1.0
Cu Cu50 1 0.11589000 0.59793000 0.25048800 1.0
Cu Cu51 1 0.11555400 0.58929500 0.74648100 1.0
Cu Cu52 1 0.61579900 0.09846900 0.25021800 1.0
Cu Cu53 1 0.61277700 0.10177300 0.75203600 1.0
Cu Cu54 1 0.61583900 0.59774100 0.25059100 1.0
Cu Cu55 1 0.60724500 0.58776400 0.74446100 1.0
Cu Cu56 1 0.36568000 0.40166700 0.25036800 1.0
Cu Cu57 1 0.36004900 0.40228700 0.74461400 1.0
Cu Cu58 1 0.36564100 0.90238400 0.25033400 1.0
Cu Cu59 1 0.36600800 0.90498300 0.75184900 1.0
Cu Cu60 1 0.86578800 0.40172500 0.25033900 1.0
Cu Cu61 1 0.86102400 0.40318900 0.74658900 1.0
Cu Cu62 1 0.86542100 0.90246700 0.25025200 1.0
Cu Cu63 1 0.86472600 0.90458400 0.74979300 1.0
O O64 1 0.12391200 0.12950900 0.50289000 1.0
O O65 1 0.12361200 0.12471000 0.99752900 1.0
O O66 1 0.12839000 0.62456800 0.50207800 1.0
O O67 1 0.12302200 0.62460200 0.99782000 1.0
O O68 1 0.62326000 0.12886000 0.50245900 1.0
O O69 1 0.61940400 0.12555500 0.99485700 1.0
O O70 1 0.62377200 0.62544800 0.49953100 1.0
O O71 1 0.62236300 0.62355800 0.99705400 1.0
O O72 1 0.12437000 0.37424200 0.99975200 1.0
O O73 1 0.13064200 0.37885900 0.50891600 1.0
O O74 1 0.12506400 0.87428100 0.00094000 1.0
O O75 1 0.12605600 0.87581300 0.50346100 1.0
O O76 1 0.62030200 0.37222100 0.99789400 1.0
O O77 1 0.62527600 0.37464700 0.50588000 1.0
O O78 1 0.62488100 0.87434100 0.00042200 1.0
O O79 1 0.62503000 0.87647100 0.50259100 1.0
O O80 1 0.37795200 0.12770300 0.50235300 1.0
O O81 1 0.37459800 0.12405100 0.99443600 1.0
O O82 1 0.37226500 0.62322500 0.50153400 1.0
O O83 1 0.37302200 0.62172600 0.99686700 1.0
O O84 1 0.87753800 0.12705200 0.50177000 1.0
O O85 1 0.87272800 0.12280900 0.99763200 1.0
O O86 1 0.87420700 0.62342900 0.49968800 1.0
O O87 1 0.87275600 0.62325800 0.99778700 1.0
O O88 1 0.37631600 0.37337900 0.99787200 1.0
O O89 1 0.37872200 0.38009300 0.50862400 1.0
O O90 1 0.37377000 0.87652500 0.00053800 1.0
O O91 1 0.37569400 0.87822200 0.50379100 1.0
O O92 1 0.87434000 0.37685300 0.00055500 1.0
O O93 1 0.88087600 0.37665900 0.50618100 1.0
O O94 1 0.87370100 0.87629200 0.00099600 1.0
O O95 1 0.87558500 0.87830400 0.50294400 1.0
O O96 1 0.07420100 0.08548600 0.14524900 1.0
O O97 1 0.07461900 0.09637100 0.64614800 1.0
O O98 1 0.07451100 0.58491800 0.14548500 1.0
O O99 1 0.08000000 0.58002300 0.64192600 1.0
O O100 1 0.57389400 0.08602900 0.14548900 1.0
O O101 1 0.57267100 0.09641300 0.64821500 1.0
O O102 1 0.57421200 0.58473100 0.14568300 1.0
O O103 1 0.56625100 0.57969800 0.63920900 1.0
O O104 1 0.42880500 0.41361000 0.35496100 1.0
O O105 1 0.42567200 0.40617400 0.84807200 1.0
O O106 1 0.42923900 0.91508300 0.35515900 1.0
O O107 1 0.42931700 0.91696100 0.85699100 1.0
O O108 1 0.92993700 0.41369300 0.35490100 1.0
O O109 1 0.92358700 0.41400700 0.85125700 1.0
O O110 1 0.92954500 0.91502000 0.35497300 1.0
O O111 1 0.92782300 0.91512200 0.85417500 1.0
O O112 1 0.32440300 0.30981700 0.14543900 1.0
O O113 1 0.32651800 0.30966600 0.63894100 1.0
O O114 1 0.32428700 0.80914600 0.14554100 1.0
O O115 1 0.32845300 0.80427600 0.64885700 1.0
O O116 1 0.82326300 0.30991900 0.14539000 1.0
O O117 1 0.82760200 0.31028500 0.64127900 1.0
O O118 1 0.82372200 0.80905600 0.14551600 1.0
O O119 1 0.82345500 0.80977100 0.64543800 1.0
O O120 1 0.17884000 0.19081600 0.35468300 1.0
O O121 1 0.18808900 0.18876900 0.85569500 1.0
O O122 1 0.17909300 0.69116300 0.35532500 1.0
O O123 1 0.17955000 0.68479000 0.85072900 1.0
O O124 1 0.67951600 0.19075200 0.35506000 1.0
O O125 1 0.67716700 0.19113500 0.85852300 1.0
O O126 1 0.67954500 0.69142400 0.35532400 1.0
O O127 1 0.67500200 0.68233700 0.84856400 1.0
O O128 1 0.46564400 0.03698900 0.25046300 1.0
O O129 1 0.46269100 0.04790000 0.75747600 1.0
O O130 1 0.46557800 0.53646400 0.25035400 1.0
O O131 1 0.44964300 0.54376500 0.74298300 1.0
O O132 1 0.96547000 0.03676800 0.25015800 1.0
O O133 1 0.96901600 0.03638500 0.75037000 1.0
O O134 1 0.96550300 0.53630700 0.25010600 1.0
O O135 1 0.96317900 0.53902800 0.75015600 1.0
O O136 1 0.21556800 0.46362100 0.25094000 1.0
O O137 1 0.20211600 0.44338500 0.74156000 1.0
O O138 1 0.21557300 0.96418300 0.25079600 1.0
O O139 1 0.21391000 0.96300100 0.74720800 1.0
O O140 1 0.71563600 0.46369700 0.25085200 1.0
O O141 1 0.70171500 0.44761000 0.73972300 1.0
O O142 1 0.71497100 0.96371100 0.25014200 1.0
O O143 1 0.71461100 0.96834600 0.74932400 1.0
