SrNiRu5O11
高熵材料 HEAMP-ID: mp-1198840 · 空间群: P6_3/m (#176)
基础信息
化学式
SrNiRu5O11
MP-ID
mp-1198840
元素数
4
位点数
144
密度
6.7090
g/cm³
体积
1,638.83
ų
晶胞参数 a
11.9033
Å
晶胞参数 b
11.9092
Å
晶胞参数 c
13.3671
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.13
°
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 |
|---|---|---|---|
| 13.25 | 6.6836 | 44.3 | (0,0,0,2) |
| 17.19 | 5.1590 | 3.2 | (2,-2,0,0) |
| 17.22 | 5.1499 | 3.1 | (0,2,-2,0) |
| 17.23 | 5.1474 | 3.1 | (2,0,-2,0) |
| 21.76 | 4.0839 | 37.5 | (2,-2,0,2) |
| 21.79 | 4.0794 | 37.1 | (0,2,-2,2) |
| 21.79 | 4.0781 | 37.0 | (2,0,-2,2) |
| 26.46 | 3.3681 | 5.2 | (2,-3,1,2) |
| 26.49 | 3.3648 | 5.0 | (3,-1,-2,2) |
| 26.51 | 3.3621 | 5.1 | (1,2,-3,2) |
| 26.68 | 3.3418 | 71.3 | (0,0,0,4) |
| 30.01 | 2.9773 | 35.2 | (2,-4,2,0) |
| 30.03 | 2.9758 | 35.6 | (4,-2,-2,0) |
| 30.08 | 2.9706 | 35.7 | (2,2,-4,0) |
| 31.91 | 2.8048 | 99.6 | (2,-2,0,4) |
| 31.92 | 2.8033 | 100.0 | (0,2,-2,4) |
| 31.93 | 2.8029 | 100.0 | (2,0,-2,4) |
| 32.93 | 2.7197 | 76.3 | (2,-4,2,2) |
| 32.95 | 2.7185 | 76.6 | (4,-2,-2,2) |
| 33.00 | 2.7145 | 76.9 | (2,2,-4,2) |
| 34.08 | 2.6306 | 4.8 | (3,-4,1,2) |
| 34.09 | 2.6301 | 5.1 | (4,-3,-1,2) |
| 34.11 | 2.6282 | 4.8 | (1,-4,3,2) |
| 34.13 | 2.6270 | 5.0 | (4,-1,-3,2) |
能量属性
形成能/原子
-1.53967
eV/atom
能量/原子
-7.55479
eV/atom
凸包距离
0.0545
eV/atom
未修正能量
-6.9938
eV/atom
体积/原子
11.38
ų
c/a 比
1.1230
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
23.6886
μB
磁有序
FiM
磁性位点数
44
磁化强度/体积
0.014450
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
9.7428
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
46.436%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.7611
越小混合越稳定
VEC
5.333
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-0.761
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-1198840
参考引用
The crystal structure and related material properties of SrNiRu5O11 were obtained from the Materials Project database (MP-ID: mp-1198840, 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_SrNiRu5O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.90326653
_cell_length_b 11.90916031
_cell_length_c 13.36711301
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.13273966
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNiRu5O11
_chemical_formula_sum 'Sr8 Ni8 Ru40 O88'
_cell_volume 1638.82694321
_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 0.33283034 0.66710791 0.75000000 1.0
Sr Sr1 1 0.66716966 0.33289209 0.25000000 1.0
Sr Sr2 1 0.81840787 0.67953150 0.75000000 1.0
Sr Sr3 1 0.32341557 0.14165799 0.75000000 1.0
Sr Sr4 1 0.85859888 0.17915939 0.75000000 1.0
Sr Sr5 1 0.18159213 0.32046850 0.25000000 1.0
Sr Sr6 1 0.67658443 0.85834201 0.25000000 1.0
Sr Sr7 1 0.14140112 0.82084061 0.25000000 1.0
Ni Ni8 1 0.66811434 0.33570585 0.75000000 1.0
Ni Ni9 1 0.33188566 0.66429415 0.25000000 1.0
Ni Ni10 1 0.14701318 0.81927749 0.75000000 1.0
Ni Ni11 1 0.18048582 0.32745039 0.75000000 1.0
Ni Ni12 1 0.67250402 0.85307725 0.75000000 1.0
Ni Ni13 1 0.85298682 0.18072251 0.25000000 1.0
Ni Ni14 1 0.81951418 0.67254961 0.25000000 1.0
Ni Ni15 1 0.32749598 0.14692275 0.25000000 1.0
Ru Ru16 1 0.00040242 0.00003294 0.64773742 1.0
Ru Ru17 1 0.99959758 0.99996706 0.14773742 1.0
Ru Ru18 1 0.99959758 0.99996706 0.35226258 1.0
Ru Ru19 1 0.00040242 0.00003294 0.85226258 1.0
Ru Ru20 1 0.96887986 0.72897273 0.50538090 1.0
Ru Ru21 1 0.27118828 0.24021741 0.50488637 1.0
Ru Ru22 1 0.76034716 0.03131602 0.50470779 1.0
Ru Ru23 1 0.03112014 0.27102727 0.00538090 1.0
Ru Ru24 1 0.72881172 0.75978259 0.00488637 1.0
Ru Ru25 1 0.23965284 0.96868398 0.00470779 1.0
Ru Ru26 1 0.03112014 0.27102727 0.49461910 1.0
Ru Ru27 1 0.72881172 0.75978259 0.49511363 1.0
Ru Ru28 1 0.23965284 0.96868398 0.49529221 1.0
Ru Ru29 1 0.96887986 0.72897273 0.99461910 1.0
Ru Ru30 1 0.27118828 0.24021741 0.99511363 1.0
Ru Ru31 1 0.76034716 0.03131602 0.99529221 1.0
Ru Ru32 1 0.50611082 0.51141158 0.65601800 1.0
Ru Ru33 1 0.48953580 0.99593621 0.65640270 1.0
Ru Ru34 1 0.00404857 0.49237638 0.65633935 1.0
Ru Ru35 1 0.49388918 0.48858842 0.15601800 1.0
Ru Ru36 1 0.51046420 0.00406379 0.15640270 1.0
Ru Ru37 1 0.99595143 0.50762362 0.15633935 1.0
Ru Ru38 1 0.49388918 0.48858842 0.34398200 1.0
Ru Ru39 1 0.51046420 0.00406379 0.34359730 1.0
Ru Ru40 1 0.99595143 0.50762362 0.34366065 1.0
Ru Ru41 1 0.50611082 0.51141158 0.84398200 1.0
Ru Ru42 1 0.48953580 0.99593621 0.84359730 1.0
Ru Ru43 1 0.00404857 0.49237638 0.84366065 1.0
Ru Ru44 1 0.75395692 0.50966497 0.50303868 1.0
Ru Ru45 1 0.49032924 0.24411920 0.50291292 1.0
Ru Ru46 1 0.75601212 0.24622128 0.50268165 1.0
Ru Ru47 1 0.24604308 0.49033503 0.00303868 1.0
Ru Ru48 1 0.50967076 0.75588080 0.00291292 1.0
Ru Ru49 1 0.24398788 0.75377872 0.00268165 1.0
Ru Ru50 1 0.24604308 0.49033503 0.49696132 1.0
Ru Ru51 1 0.50967076 0.75588080 0.49708708 1.0
Ru Ru52 1 0.24398788 0.75377872 0.49731835 1.0
Ru Ru53 1 0.75395692 0.50966497 0.99696132 1.0
Ru Ru54 1 0.49032924 0.24411920 0.99708708 1.0
Ru Ru55 1 0.75601212 0.24622128 0.99731835 1.0
O O56 1 0.89109589 0.82603694 0.57841150 1.0
O O57 1 0.17407452 0.06520828 0.57810706 1.0
O O58 1 0.93518239 0.10901819 0.57850158 1.0
O O59 1 0.10890411 0.17396306 0.07841150 1.0
O O60 1 0.82592548 0.93479172 0.07810706 1.0
O O61 1 0.06481761 0.89098181 0.07850158 1.0
O O62 1 0.10890411 0.17396306 0.42158850 1.0
O O63 1 0.82592548 0.93479172 0.42189294 1.0
O O64 1 0.06481761 0.89098181 0.42149842 1.0
O O65 1 0.89109589 0.82603694 0.92158850 1.0
O O66 1 0.17407452 0.06520828 0.92189294 1.0
O O67 1 0.93518239 0.10901819 0.92149842 1.0
O O68 1 0.41478612 0.82960993 0.57424607 1.0
O O69 1 0.17015528 0.58482983 0.57424735 1.0
O O70 1 0.41503156 0.58514991 0.57371745 1.0
O O71 1 0.58521388 0.17039007 0.07424607 1.0
O O72 1 0.82984472 0.41517017 0.07424735 1.0
O O73 1 0.58496844 0.41485009 0.07371745 1.0
O O74 1 0.58521388 0.17039007 0.42575393 1.0
O O75 1 0.82984472 0.41517017 0.42575265 1.0
O O76 1 0.58496844 0.41485009 0.42628255 1.0
O O77 1 0.41478612 0.82960993 0.92575393 1.0
O O78 1 0.17015528 0.58482983 0.92575265 1.0
O O79 1 0.41503156 0.58514991 0.92628255 1.0
O O80 1 0.41989902 0.32380100 0.60268457 1.0
O O81 1 0.67595334 0.09605721 0.60194024 1.0
O O82 1 0.90322888 0.57926057 0.60316753 1.0
O O83 1 0.58010098 0.67619900 0.10268457 1.0
O O84 1 0.32404666 0.90394279 0.10194024 1.0
O O85 1 0.09677112 0.42073943 0.10316753 1.0
O O86 1 0.58010098 0.67619900 0.39731543 1.0
O O87 1 0.32404666 0.90394279 0.39805976 1.0
O O88 1 0.09677112 0.42073943 0.39683247 1.0
O O89 1 0.41989902 0.32380100 0.89731543 1.0
O O90 1 0.67595334 0.09605721 0.89805976 1.0
O O91 1 0.90322888 0.57926057 0.89683247 1.0
O O92 1 0.93131612 0.33819141 0.56946651 1.0
O O93 1 0.66189521 0.59274211 0.57050289 1.0
O O94 1 0.40722896 0.06911009 0.57049575 1.0
O O95 1 0.06868388 0.66180859 0.06946651 1.0
O O96 1 0.33810479 0.40725789 0.07050289 1.0
O O97 1 0.59277104 0.93088991 0.07049575 1.0
O O98 1 0.06868388 0.66180859 0.43053349 1.0
O O99 1 0.33810479 0.40725789 0.42949711 1.0
O O100 1 0.59277104 0.93088991 0.42950425 1.0
O O101 1 0.93131612 0.33819141 0.93053349 1.0
O O102 1 0.66189521 0.59274211 0.92949711 1.0
O O103 1 0.40722896 0.06911009 0.92950425 1.0
O O104 1 0.04560229 0.90147458 0.75000000 1.0
O O105 1 0.09882930 0.14411469 0.75000000 1.0
O O106 1 0.85620743 0.95335563 0.75000000 1.0
O O107 1 0.95439771 0.09852542 0.25000000 1.0
O O108 1 0.90117070 0.85588531 0.25000000 1.0
O O109 1 0.14379257 0.04664437 0.25000000 1.0
O O110 1 0.60847166 0.46012774 0.75000000 1.0
O O111 1 0.53985651 0.15063928 0.75000000 1.0
O O112 1 0.85055965 0.38327538 0.75000000 1.0
O O113 1 0.39152834 0.53987226 0.25000000 1.0
O O114 1 0.46014349 0.84936072 0.25000000 1.0
O O115 1 0.14944035 0.61672462 0.25000000 1.0
O O116 1 0.54035846 0.89667848 0.75000000 1.0
O O117 1 0.10366788 0.64303700 0.75000000 1.0
O O118 1 0.35600025 0.46141233 0.75000000 1.0
O O119 1 0.45964154 0.10332152 0.25000000 1.0
O O120 1 0.89633212 0.35696300 0.25000000 1.0
O O121 1 0.64399975 0.53858767 0.25000000 1.0
O O122 1 0.33372758 0.91617203 0.75000000 1.0
O O123 1 0.08451083 0.41759620 0.75000000 1.0
O O124 1 0.58313205 0.66677893 0.75000000 1.0
O O125 1 0.66627242 0.08382797 0.25000000 1.0
O O126 1 0.91548917 0.58240380 0.25000000 1.0
O O127 1 0.41686795 0.33322107 0.25000000 1.0
O O128 1 0.66691717 0.33341600 0.92012435 1.0
O O129 1 0.33308283 0.66658400 0.42012435 1.0
O O130 1 0.33308283 0.66658400 0.07987565 1.0
O O131 1 0.66691717 0.33341600 0.57987565 1.0
O O132 1 0.14053153 0.81121625 0.91372642 1.0
O O133 1 0.18865459 0.32921962 0.91435324 1.0
O O134 1 0.67105325 0.85958672 0.91416822 1.0
O O135 1 0.85946847 0.18878375 0.41372642 1.0
O O136 1 0.81134541 0.67078038 0.41435324 1.0
O O137 1 0.32894675 0.14041328 0.41416822 1.0
O O138 1 0.85946847 0.18878375 0.08627358 1.0
O O139 1 0.81134541 0.67078038 0.08564676 1.0
O O140 1 0.32894675 0.14041328 0.08583178 1.0
O O141 1 0.14053153 0.81121625 0.58627358 1.0
O O142 1 0.18865459 0.32921962 0.58564676 1.0
O O143 1 0.67105325 0.85958672 0.58583178 1.0
