BaZnRu5O11
高熵材料 HEAMP-ID: mp-1202499 · 空间群: P6_3/m (#176)
基础信息
化学式
BaZnRu5O11
MP-ID
mp-1202499
元素数
4
位点数
144
密度
6.9028
g/cm³
体积
1,701.41
ų
晶胞参数 a
11.8693
Å
晶胞参数 b
11.8693
Å
晶胞参数 c
13.9452
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 |
|---|---|---|---|
| 12.70 | 6.9726 | 5.5 | (0,0,0,2) |
| 18.40 | 4.8225 | 4.7 | (2,0,-2,1) |
| 21.48 | 4.1371 | 15.5 | (2,0,-2,2) |
| 25.55 | 3.4863 | 25.9 | (0,0,0,4) |
| 25.84 | 3.4475 | 1.9 | (2,0,-2,3) |
| 26.26 | 3.3939 | 1.7 | (3,-1,-2,2) |
| 30.12 | 2.9673 | 39.3 | (4,-2,-2,0) |
| 31.00 | 2.8852 | 100.0 | (2,0,-2,4) |
| 32.80 | 2.7304 | 80.1 | (4,-2,-2,2) |
| 33.97 | 2.6389 | 4.2 | (4,-1,-3,2) |
| 34.91 | 2.5698 | 27.1 | (4,0,-4,0) |
| 37.29 | 2.4112 | 47.0 | (4,0,-4,2) |
| 39.90 | 2.2597 | 1.6 | (4,-2,-2,4) |
| 40.09 | 2.2490 | 15.0 | (4,0,-4,3) |
| 40.38 | 2.2339 | 1.2 | (5,-2,-3,2) |
| 40.89 | 2.2070 | 1.6 | (4,-1,-3,4) |
| 42.33 | 2.1353 | 1.7 | (5,-1,-4,2) |
| 42.70 | 2.1177 | 5.1 | (2,0,-2,6) |
| 42.70 | 2.1177 | 2.5 | (2,-2,0,6) |
| 49.84 | 1.8297 | 2.3 | (4,-2,-2,6) |
| 50.68 | 1.8014 | 2.2 | (4,-1,-3,6) |
| 52.50 | 1.7432 | 8.5 | (0,0,0,8) |
| 53.13 | 1.7238 | 67.4 | (4,0,-4,6) |
| 53.49 | 1.7132 | 6.2 | (6,0,-6,0) |
能量属性
形成能/原子
-1.62591
eV/atom
能量/原子
-7.40248
eV/atom
凸包距离
0.0318
eV/atom
未修正能量
-6.9827
eV/atom
体积/原子
11.82
ų
c/a 比
1.1749
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
5.1055
μB
磁有序
FiM
磁性位点数
14
磁化强度/体积
0.003000
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
31.8304
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
48.571%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.7896
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-1202499
参考引用
The crystal structure and related material properties of BaZnRu5O11 were obtained from the Materials Project database (MP-ID: mp-1202499, 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_BaZnRu5O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.86931944
_cell_length_b 11.86931944
_cell_length_c 13.94522300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999688
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZnRu5O11
_chemical_formula_sum 'Ba8 Zn8 Ru40 O88'
_cell_volume 1701.40515894
_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 0.33333300 0.66666700 0.75000000 1.0
Ba Ba1 1 0.66666700 0.33333300 0.25000000 1.0
Ba Ba2 1 0.82911900 0.66956500 0.75000000 1.0
Ba Ba3 1 0.33043500 0.15955400 0.75000000 1.0
Ba Ba4 1 0.84044600 0.17088100 0.75000000 1.0
Ba Ba5 1 0.17088100 0.33043500 0.25000000 1.0
Ba Ba6 1 0.66956500 0.84044600 0.25000000 1.0
Ba Ba7 1 0.15955400 0.82911900 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 0.15820400 0.82719200 0.75000000 1.0
Zn Zn11 1 0.17280800 0.33101200 0.75000000 1.0
Zn Zn12 1 0.66898800 0.84179600 0.75000000 1.0
Zn Zn13 1 0.84179600 0.17280800 0.25000000 1.0
Zn Zn14 1 0.82719200 0.66898800 0.25000000 1.0
Zn Zn15 1 0.33101200 0.15820400 0.25000000 1.0
Ru Ru16 1 0.00000000 0.00000000 0.64870700 1.0
Ru Ru17 1 0.00000000 0.00000000 0.14870700 1.0
Ru Ru18 1 0.00000000 0.00000000 0.35129300 1.0
Ru Ru19 1 0.00000000 0.00000000 0.85129300 1.0
Ru Ru20 1 0.97233300 0.73253300 0.50122100 1.0
Ru Ru21 1 0.26746700 0.23979900 0.50122100 1.0
Ru Ru22 1 0.76020100 0.02766700 0.50122100 1.0
Ru Ru23 1 0.02766700 0.26746700 0.00122100 1.0
Ru Ru24 1 0.73253300 0.76020100 0.00122100 1.0
Ru Ru25 1 0.23979900 0.97233300 0.00122100 1.0
Ru Ru26 1 0.02766700 0.26746700 0.49877900 1.0
Ru Ru27 1 0.73253300 0.76020100 0.49877900 1.0
Ru Ru28 1 0.23979900 0.97233300 0.49877900 1.0
Ru Ru29 1 0.97233300 0.73253300 0.99877900 1.0
Ru Ru30 1 0.26746700 0.23979900 0.99877900 1.0
Ru Ru31 1 0.76020100 0.02766700 0.99877900 1.0
Ru Ru32 1 0.50443300 0.50544900 0.65124700 1.0
Ru Ru33 1 0.49455100 0.99898400 0.65124700 1.0
Ru Ru34 1 0.00101600 0.49556700 0.65124700 1.0
Ru Ru35 1 0.49556700 0.49455100 0.15124700 1.0
Ru Ru36 1 0.50544900 0.00101600 0.15124700 1.0
Ru Ru37 1 0.99898400 0.50443300 0.15124700 1.0
Ru Ru38 1 0.49556700 0.49455100 0.34875300 1.0
Ru Ru39 1 0.50544900 0.00101600 0.34875300 1.0
Ru Ru40 1 0.99898400 0.50443300 0.34875300 1.0
Ru Ru41 1 0.50443300 0.50544900 0.84875300 1.0
Ru Ru42 1 0.49455100 0.99898400 0.84875300 1.0
Ru Ru43 1 0.00101600 0.49556700 0.84875300 1.0
Ru Ru44 1 0.75452800 0.50979900 0.49920400 1.0
Ru Ru45 1 0.49020100 0.24472800 0.49920400 1.0
Ru Ru46 1 0.75527200 0.24547200 0.49920400 1.0
Ru Ru47 1 0.24547200 0.49020100 0.99920400 1.0
Ru Ru48 1 0.50979900 0.75527200 0.99920400 1.0
Ru Ru49 1 0.24472800 0.75452800 0.99920400 1.0
Ru Ru50 1 0.24547200 0.49020100 0.50079600 1.0
Ru Ru51 1 0.50979900 0.75527200 0.50079600 1.0
Ru Ru52 1 0.24472800 0.75452800 0.50079600 1.0
Ru Ru53 1 0.75452800 0.50979900 0.00079600 1.0
Ru Ru54 1 0.49020100 0.24472800 0.00079600 1.0
Ru Ru55 1 0.75527200 0.24547200 0.00079600 1.0
O O56 1 0.89724500 0.82874400 0.57711000 1.0
O O57 1 0.17125600 0.06850100 0.57711000 1.0
O O58 1 0.93149900 0.10275500 0.57711000 1.0
O O59 1 0.10275500 0.17125600 0.07711000 1.0
O O60 1 0.82874400 0.93149900 0.07711000 1.0
O O61 1 0.06850100 0.89724500 0.07711000 1.0
O O62 1 0.10275500 0.17125600 0.42289000 1.0
O O63 1 0.82874400 0.93149900 0.42289000 1.0
O O64 1 0.06850100 0.89724500 0.42289000 1.0
O O65 1 0.89724500 0.82874400 0.92289000 1.0
O O66 1 0.17125600 0.06850100 0.92289000 1.0
O O67 1 0.93149900 0.10275500 0.92289000 1.0
O O68 1 0.41627800 0.83011100 0.57648200 1.0
O O69 1 0.16988900 0.58616700 0.57648200 1.0
O O70 1 0.41383300 0.58372200 0.57648200 1.0
O O71 1 0.58372200 0.16988900 0.07648200 1.0
O O72 1 0.83011100 0.41383300 0.07648200 1.0
O O73 1 0.58616700 0.41627800 0.07648200 1.0
O O74 1 0.58372200 0.16988900 0.42351800 1.0
O O75 1 0.83011100 0.41383300 0.42351800 1.0
O O76 1 0.58616700 0.41627800 0.42351800 1.0
O O77 1 0.41627800 0.83011100 0.92351800 1.0
O O78 1 0.16988900 0.58616700 0.92351800 1.0
O O79 1 0.41383300 0.58372200 0.92351800 1.0
O O80 1 0.42349300 0.33149800 0.58906300 1.0
O O81 1 0.66850200 0.09199500 0.58906300 1.0
O O82 1 0.90800500 0.57650700 0.58906300 1.0
O O83 1 0.57650700 0.66850200 0.08906300 1.0
O O84 1 0.33149800 0.90800500 0.08906300 1.0
O O85 1 0.09199500 0.42349300 0.08906300 1.0
O O86 1 0.57650700 0.66850200 0.41093700 1.0
O O87 1 0.33149800 0.90800500 0.41093700 1.0
O O88 1 0.09199500 0.42349300 0.41093700 1.0
O O89 1 0.42349300 0.33149800 0.91093700 1.0
O O90 1 0.66850200 0.09199500 0.91093700 1.0
O O91 1 0.90800500 0.57650700 0.91093700 1.0
O O92 1 0.92641000 0.33497600 0.57239400 1.0
O O93 1 0.66502400 0.59143300 0.57239400 1.0
O O94 1 0.40856700 0.07359000 0.57239400 1.0
O O95 1 0.07359000 0.66502400 0.07239400 1.0
O O96 1 0.33497600 0.40856700 0.07239400 1.0
O O97 1 0.59143300 0.92641000 0.07239400 1.0
O O98 1 0.07359000 0.66502400 0.42760600 1.0
O O99 1 0.33497600 0.40856700 0.42760600 1.0
O O100 1 0.59143300 0.92641000 0.42760600 1.0
O O101 1 0.92641000 0.33497600 0.92760600 1.0
O O102 1 0.66502400 0.59143300 0.92760600 1.0
O O103 1 0.40856700 0.07359000 0.92760600 1.0
O O104 1 0.06045000 0.91623400 0.75000000 1.0
O O105 1 0.08376600 0.14421600 0.75000000 1.0
O O106 1 0.85578400 0.93955000 0.75000000 1.0
O O107 1 0.93955000 0.08376600 0.25000000 1.0
O O108 1 0.91623400 0.85578400 0.25000000 1.0
O O109 1 0.14421600 0.06045000 0.25000000 1.0
O O110 1 0.58677800 0.43992800 0.75000000 1.0
O O111 1 0.56007200 0.14685000 0.75000000 1.0
O O112 1 0.85315000 0.41322200 0.75000000 1.0
O O113 1 0.41322200 0.56007200 0.25000000 1.0
O O114 1 0.43992800 0.85315000 0.25000000 1.0
O O115 1 0.14685000 0.58677800 0.25000000 1.0
O O116 1 0.57017800 0.92938700 0.75000000 1.0
O O117 1 0.07061300 0.64079000 0.75000000 1.0
O O118 1 0.35921000 0.42982200 0.75000000 1.0
O O119 1 0.42982200 0.07061300 0.25000000 1.0
O O120 1 0.92938700 0.35921000 0.25000000 1.0
O O121 1 0.64079000 0.57017800 0.25000000 1.0
O O122 1 0.34437500 0.91960900 0.75000000 1.0
O O123 1 0.08039100 0.42476600 0.75000000 1.0
O O124 1 0.57523400 0.65562500 0.75000000 1.0
O O125 1 0.65562500 0.08039100 0.25000000 1.0
O O126 1 0.91960900 0.57523400 0.25000000 1.0
O O127 1 0.42476600 0.34437500 0.25000000 1.0
O O128 1 0.66666700 0.33333300 0.92833600 1.0
O O129 1 0.33333300 0.66666700 0.42833600 1.0
O O130 1 0.33333300 0.66666700 0.07166400 1.0
O O131 1 0.66666700 0.33333300 0.57166400 1.0
O O132 1 0.14050400 0.81248100 0.91726500 1.0
O O133 1 0.18751900 0.32802300 0.91726500 1.0
O O134 1 0.67197700 0.85949600 0.91726500 1.0
O O135 1 0.85949600 0.18751900 0.41726500 1.0
O O136 1 0.81248100 0.67197700 0.41726500 1.0
O O137 1 0.32802300 0.14050400 0.41726500 1.0
O O138 1 0.85949600 0.18751900 0.08273500 1.0
O O139 1 0.81248100 0.67197700 0.08273500 1.0
O O140 1 0.32802300 0.14050400 0.08273500 1.0
O O141 1 0.14050400 0.81248100 0.58273500 1.0
O O142 1 0.18751900 0.32802300 0.58273500 1.0
O O143 1 0.67197700 0.85949600 0.58273500 1.0
