SrZnRu5O11
高熵材料 HEAMP-ID: mp-1197440 · 空间群: P6_3/m (#176)
基础信息
化学式
SrZnRu5O11
MP-ID
mp-1197440
元素数
4
位点数
144
密度
6.7056
g/cm³
体积
1,652.97
ų
晶胞参数 a
11.8718
Å
晶胞参数 b
11.8718
Å
晶胞参数 c
13.5425
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_3/m
点群
6/m
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
No
堆积分数
0.7405
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 |
|---|---|---|---|
| 13.07 | 6.7712 | 13.5 | (0,0,0,2) |
| 17.25 | 5.1407 | 2.6 | (2,0,-2,0) |
| 21.71 | 4.0944 | 33.7 | (2,0,-2,2) |
| 26.32 | 3.3856 | 24.4 | (0,0,0,4) |
| 26.45 | 3.3704 | 4.3 | (3,-1,-2,2) |
| 30.11 | 2.9680 | 35.7 | (4,-2,-2,0) |
| 31.64 | 2.8275 | 100.0 | (2,0,-2,4) |
| 32.95 | 2.7183 | 76.4 | (4,-2,-2,2) |
| 34.12 | 2.6280 | 7.6 | (4,-1,-3,2) |
| 34.91 | 2.5703 | 39.6 | (4,0,-4,0) |
| 37.42 | 2.4030 | 46.9 | (4,0,-4,2) |
| 39.94 | 2.2571 | 2.2 | (0,0,0,6) |
| 40.38 | 2.2336 | 10.9 | (4,0,-4,3) |
| 40.42 | 2.2318 | 4.6 | (4,-2,-2,4) |
| 40.50 | 2.2274 | 1.9 | (5,-2,-3,2) |
| 41.40 | 2.1810 | 1.8 | (4,-1,-3,4) |
| 42.44 | 2.1297 | 3.1 | (5,-1,-4,2) |
| 43.81 | 2.0667 | 8.3 | (2,0,-2,6) |
| 44.24 | 2.0472 | 1.4 | (4,0,-4,4) |
| 46.53 | 1.9517 | 1.1 | (3,-1,-2,6) |
| 48.76 | 1.8676 | 4.0 | (6,-2,-4,2) |
| 49.35 | 1.8466 | 1.0 | (6,-1,-5,0) |
| 51.65 | 1.7698 | 3.6 | (4,-1,-3,6) |
| 53.47 | 1.7136 | 3.5 | (6,0,-6,0) |
能量属性
形成能/原子
-1.62510
eV/atom
能量/原子
-7.38908
eV/atom
凸包距离
0.0327
eV/atom
未修正能量
-6.9693
eV/atom
体积/原子
11.48
ų
c/a 比
1.1407
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
0.5393
μB
磁有序
FM
磁性位点数
8
磁化强度/体积
0.000330
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
O · 0.611
元素家族
Metalloid-Nonmetal
溶质分数
0.389
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9779
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.1305
J/mol·K
Ω 参数
31.9342
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
46.672%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.7814
越小混合越稳定
VEC
5.444
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-0.218
kJ/mol 且负值为放热混合
熵归一化
0.7054
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-1197440
参考引用
The crystal structure and related material properties of SrZnRu5O11 were obtained from the Materials Project database (MP-ID: mp-1197440, 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_SrZnRu5O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.87183688
_cell_length_b 11.87183688
_cell_length_c 13.54247200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999374
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrZnRu5O11
_chemical_formula_sum 'Sr8 Zn8 Ru40 O88'
_cell_volume 1652.96800200
_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
Sr Sr0 1 0.33333300 0.66666700 0.75000000 1.0
Sr Sr1 1 0.66666700 0.33333300 0.25000000 1.0
Sr Sr2 1 0.82265900 0.67666800 0.75000000 1.0
Sr Sr3 1 0.32333200 0.14599100 0.75000000 1.0
Sr Sr4 1 0.85400900 0.17734100 0.75000000 1.0
Sr Sr5 1 0.17734100 0.32333200 0.25000000 1.0
Sr Sr6 1 0.67666800 0.85400900 0.25000000 1.0
Sr Sr7 1 0.14599100 0.82265900 0.25000000 1.0
Zn Zn8 1 0.66666700 0.33333300 0.75000000 1.0
Zn Zn9 1 0.33333300 0.66666700 0.25000000 1.0
Zn Zn10 1 0.15060200 0.82259400 0.75000000 1.0
Zn Zn11 1 0.17740600 0.32800800 0.75000000 1.0
Zn Zn12 1 0.67199200 0.84939800 0.75000000 1.0
Zn Zn13 1 0.84939800 0.17740600 0.25000000 1.0
Zn Zn14 1 0.82259400 0.67199200 0.25000000 1.0
Zn Zn15 1 0.32800800 0.15060200 0.25000000 1.0
Ru Ru16 1 0.00000000 0.00000000 0.64784800 1.0
Ru Ru17 1 0.00000000 0.00000000 0.14784800 1.0
Ru Ru18 1 0.00000000 0.00000000 0.35215200 1.0
Ru Ru19 1 0.00000000 0.00000000 0.85215200 1.0
Ru Ru20 1 0.96949900 0.72965200 0.50464200 1.0
Ru Ru21 1 0.27034800 0.23984700 0.50464200 1.0
Ru Ru22 1 0.76015300 0.03050100 0.50464200 1.0
Ru Ru23 1 0.03050100 0.27034800 0.00464200 1.0
Ru Ru24 1 0.72965200 0.76015300 0.00464200 1.0
Ru Ru25 1 0.23984700 0.96949900 0.00464200 1.0
Ru Ru26 1 0.03050100 0.27034800 0.49535800 1.0
Ru Ru27 1 0.72965200 0.76015300 0.49535800 1.0
Ru Ru28 1 0.23984700 0.96949900 0.49535800 1.0
Ru Ru29 1 0.96949900 0.72965200 0.99535800 1.0
Ru Ru30 1 0.27034800 0.23984700 0.99535800 1.0
Ru Ru31 1 0.76015300 0.03050100 0.99535800 1.0
Ru Ru32 1 0.50806000 0.50976800 0.65591100 1.0
Ru Ru33 1 0.49023200 0.99829200 0.65591100 1.0
Ru Ru34 1 0.00170800 0.49194000 0.65591100 1.0
Ru Ru35 1 0.49194000 0.49023200 0.15591100 1.0
Ru Ru36 1 0.50976800 0.00170800 0.15591100 1.0
Ru Ru37 1 0.99829200 0.50806000 0.15591100 1.0
Ru Ru38 1 0.49194000 0.49023200 0.34408900 1.0
Ru Ru39 1 0.50976800 0.00170800 0.34408900 1.0
Ru Ru40 1 0.99829200 0.50806000 0.34408900 1.0
Ru Ru41 1 0.50806000 0.50976800 0.84408900 1.0
Ru Ru42 1 0.49023200 0.99829200 0.84408900 1.0
Ru Ru43 1 0.00170800 0.49194000 0.84408900 1.0
Ru Ru44 1 0.75431600 0.51006700 0.50121500 1.0
Ru Ru45 1 0.48993300 0.24424900 0.50121500 1.0
Ru Ru46 1 0.75575100 0.24568400 0.50121500 1.0
Ru Ru47 1 0.24568400 0.48993300 0.00121500 1.0
Ru Ru48 1 0.51006700 0.75575100 0.00121500 1.0
Ru Ru49 1 0.24424900 0.75431600 0.00121500 1.0
Ru Ru50 1 0.24568400 0.48993300 0.49878500 1.0
Ru Ru51 1 0.51006700 0.75575100 0.49878500 1.0
Ru Ru52 1 0.24424900 0.75431600 0.49878500 1.0
Ru Ru53 1 0.75431600 0.51006700 0.99878500 1.0
Ru Ru54 1 0.48993300 0.24424900 0.99878500 1.0
Ru Ru55 1 0.75575100 0.24568400 0.99878500 1.0
O O56 1 0.89190100 0.82641800 0.57866600 1.0
O O57 1 0.17358200 0.06548300 0.57866600 1.0
O O58 1 0.93451700 0.10809900 0.57866600 1.0
O O59 1 0.10809900 0.17358200 0.07866600 1.0
O O60 1 0.82641800 0.93451700 0.07866600 1.0
O O61 1 0.06548300 0.89190100 0.07866600 1.0
O O62 1 0.10809900 0.17358200 0.42133400 1.0
O O63 1 0.82641800 0.93451700 0.42133400 1.0
O O64 1 0.06548300 0.89190100 0.42133400 1.0
O O65 1 0.89190100 0.82641800 0.92133400 1.0
O O66 1 0.17358200 0.06548300 0.92133400 1.0
O O67 1 0.93451700 0.10809900 0.92133400 1.0
O O68 1 0.41597600 0.83059400 0.57620300 1.0
O O69 1 0.16940600 0.58538200 0.57620300 1.0
O O70 1 0.41461800 0.58402400 0.57620300 1.0
O O71 1 0.58402400 0.16940600 0.07620300 1.0
O O72 1 0.83059400 0.41461800 0.07620300 1.0
O O73 1 0.58538200 0.41597600 0.07620300 1.0
O O74 1 0.58402400 0.16940600 0.42379700 1.0
O O75 1 0.83059400 0.41461800 0.42379700 1.0
O O76 1 0.58538200 0.41597600 0.42379700 1.0
O O77 1 0.41597600 0.83059400 0.92379700 1.0
O O78 1 0.16940600 0.58538200 0.92379700 1.0
O O79 1 0.41461800 0.58402400 0.92379700 1.0
O O80 1 0.42182500 0.32538900 0.60001600 1.0
O O81 1 0.67461100 0.09643600 0.60001600 1.0
O O82 1 0.90356400 0.57817500 0.60001600 1.0
O O83 1 0.57817500 0.67461100 0.10001600 1.0
O O84 1 0.32538900 0.90356400 0.10001600 1.0
O O85 1 0.09643600 0.42182500 0.10001600 1.0
O O86 1 0.57817500 0.67461100 0.39998400 1.0
O O87 1 0.32538900 0.90356400 0.39998400 1.0
O O88 1 0.09643600 0.42182500 0.39998400 1.0
O O89 1 0.42182500 0.32538900 0.89998400 1.0
O O90 1 0.67461100 0.09643600 0.89998400 1.0
O O91 1 0.90356400 0.57817500 0.89998400 1.0
O O92 1 0.93007400 0.33785400 0.57016000 1.0
O O93 1 0.66214600 0.59222100 0.57016000 1.0
O O94 1 0.40777900 0.06992600 0.57016000 1.0
O O95 1 0.06992600 0.66214600 0.07016000 1.0
O O96 1 0.33785400 0.40777900 0.07016000 1.0
O O97 1 0.59222100 0.93007400 0.07016000 1.0
O O98 1 0.06992600 0.66214600 0.42984000 1.0
O O99 1 0.33785400 0.40777900 0.42984000 1.0
O O100 1 0.59222100 0.93007400 0.42984000 1.0
O O101 1 0.93007400 0.33785400 0.92984000 1.0
O O102 1 0.66214600 0.59222100 0.92984000 1.0
O O103 1 0.40777900 0.06992600 0.92984000 1.0
O O104 1 0.04649300 0.90310000 0.75000000 1.0
O O105 1 0.09690000 0.14339300 0.75000000 1.0
O O106 1 0.85660700 0.95350700 0.75000000 1.0
O O107 1 0.95350700 0.09690000 0.25000000 1.0
O O108 1 0.90310000 0.85660700 0.25000000 1.0
O O109 1 0.14339300 0.04649300 0.25000000 1.0
O O110 1 0.61398100 0.46213100 0.75000000 1.0
O O111 1 0.53786900 0.15185000 0.75000000 1.0
O O112 1 0.84815000 0.38601900 0.75000000 1.0
O O113 1 0.38601900 0.53786900 0.25000000 1.0
O O114 1 0.46213100 0.84815000 0.25000000 1.0
O O115 1 0.15185000 0.61398100 0.25000000 1.0
O O116 1 0.54882400 0.90579000 0.75000000 1.0
O O117 1 0.09421000 0.64303300 0.75000000 1.0
O O118 1 0.35696700 0.45117600 0.75000000 1.0
O O119 1 0.45117600 0.09421000 0.25000000 1.0
O O120 1 0.90579000 0.35696700 0.25000000 1.0
O O121 1 0.64303300 0.54882400 0.25000000 1.0
O O122 1 0.33572500 0.91854900 0.75000000 1.0
O O123 1 0.08145100 0.41717600 0.75000000 1.0
O O124 1 0.58282400 0.66427500 0.75000000 1.0
O O125 1 0.66427500 0.08145100 0.25000000 1.0
O O126 1 0.91854900 0.58282400 0.25000000 1.0
O O127 1 0.41717600 0.33572500 0.25000000 1.0
O O128 1 0.66666700 0.33333300 0.92650000 1.0
O O129 1 0.33333300 0.66666700 0.42650000 1.0
O O130 1 0.33333300 0.66666700 0.07350000 1.0
O O131 1 0.66666700 0.33333300 0.57350000 1.0
O O132 1 0.13994200 0.81160200 0.91640600 1.0
O O133 1 0.18839800 0.32834000 0.91640600 1.0
O O134 1 0.67166000 0.86005800 0.91640600 1.0
O O135 1 0.86005800 0.18839800 0.41640600 1.0
O O136 1 0.81160200 0.67166000 0.41640600 1.0
O O137 1 0.32834000 0.13994200 0.41640600 1.0
O O138 1 0.86005800 0.18839800 0.08359400 1.0
O O139 1 0.81160200 0.67166000 0.08359400 1.0
O O140 1 0.32834000 0.13994200 0.08359400 1.0
O O141 1 0.13994200 0.81160200 0.58359400 1.0
O O142 1 0.18839800 0.32834000 0.58359400 1.0
O O143 1 0.67166000 0.86005800 0.58359400 1.0
