Ba13Ru10BrO36
高熵材料 HEAMP-ID: mp-695535 · 空间群: C2/m (#12)
基础信息
化学式
Ba13Ru10BrO36
MP-ID
mp-695535
元素数
4
位点数
120
密度
4.7935
g/cm³
体积
2,391.52
ų
晶胞参数 a
11.7046
Å
晶胞参数 b
11.7046
Å
晶胞参数 c
20.4167
Å
α 角
81.93
°
β 角
81.93
°
γ 角
60.05
°
空间群
C2/m
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mC
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 |
|---|---|---|---|
| 4.39 | 20.1468 | 100.0 | (0,0,1) |
| 8.75 | 10.1076 | 1.2 | (1,0,0) |
| 8.78 | 10.0734 | 7.0 | (0,0,2) |
| 18.99 | 4.6732 | 1.2 | (2,0,2) |
| 23.85 | 3.7312 | 1.0 | (2,2,-3) |
| 23.90 | 3.7233 | 2.1 | (2,0,4) |
| 25.98 | 3.4298 | 1.7 | (2,0,-4) |
| 29.46 | 3.0318 | 6.0 | (2,0,-5) |
| 29.54 | 3.0236 | 2.9 | (2,2,6) |
| 30.53 | 2.9284 | 6.4 | (2,-2,0) |
| 30.55 | 2.9261 | 12.7 | (4,2,1) |
| 30.67 | 2.9150 | 1.5 | (2,2,-5) |
| 30.74 | 2.9088 | 2.9 | (2,0,6) |
| 30.86 | 2.8980 | 1.4 | (2,-2,1) |
| 30.87 | 2.8970 | 1.4 | (4,2,0) |
| 30.89 | 2.8945 | 1.3 | (4,2,2) |
| 33.22 | 2.6968 | 1.4 | (2,0,-6) |
| 39.10 | 2.3036 | 1.8 | (4,0,-3) |
| 40.56 | 2.2244 | 1.3 | (4,0,5) |
| 42.92 | 2.1074 | 1.8 | (4,4,-4) |
| 43.00 | 2.1035 | 3.4 | (4,0,6) |
| 43.82 | 2.0660 | 1.9 | (4,0,-5) |
| 47.18 | 1.9265 | 1.1 | (2,0,10) |
| 53.58 | 1.7105 | 1.1 | (6,2,-4) |
能量属性
形成能/原子
-2.18180
eV/atom
能量/原子
-7.13937
eV/atom
凸包距离
0.0216
eV/atom
未修正能量
-6.7272
eV/atom
体积/原子
19.93
ų
c/a 比
1.7443
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
45.9234
μB
磁有序
FM
磁性位点数
56
磁化强度/体积
0.019200
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 · 0.600
元素家族
Metalloid-Nonmetal
溶质分数
0.400
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
1.0047
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.3533
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
59.016%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0394
越小混合越稳定
VEC
4.250
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
0.7248
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-695535
参考引用
The crystal structure and related material properties of Ba13Ru10BrO36 were obtained from the Materials Project database (MP-ID: mp-695535, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Ba13Ru10BrO36
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.70460006
_cell_length_b 11.70460006
_cell_length_c 20.41674407
_cell_angle_alpha 81.93305780
_cell_angle_beta 81.93305780
_cell_angle_gamma 60.05118338
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba13Ru10BrO36
_chemical_formula_sum 'Ba26 Ru20 Br2 O72'
_cell_volume 2391.51581743
_cell_formula_units_Z 2
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 0.34418500 0.34418500 0.43519600 1.0
Ba Ba1 1 0.38083400 0.38083400 0.21453300 1.0
Ba Ba2 1 0.47058500 0.47058500 0.68068700 1.0
Ba Ba3 1 0.84402900 0.34428900 0.43537600 1.0
Ba Ba4 1 0.34428900 0.84402900 0.43537600 1.0
Ba Ba5 1 0.52941500 0.52941500 0.31931300 1.0
Ba Ba6 1 0.87795500 0.38391200 0.21993500 1.0
Ba Ba7 1 0.38391200 0.87795500 0.21993500 1.0
Ba Ba8 1 0.61916600 0.61916600 0.78546700 1.0
Ba Ba9 1 0.47014700 0.96838700 0.68063400 1.0
Ba Ba10 1 0.96838700 0.47014700 0.68063400 1.0
Ba Ba11 1 0.65581500 0.65581500 0.56480400 1.0
Ba Ba12 1 0.84413400 0.84413400 0.43503900 1.0
Ba Ba13 1 0.52985300 0.03161300 0.31936600 1.0
Ba Ba14 1 0.03161300 0.52985300 0.31936600 1.0
Ba Ba15 1 0.87789100 0.87789100 0.21652700 1.0
Ba Ba16 1 0.94163900 0.94163900 0.89177800 1.0
Ba Ba17 1 0.61608800 0.12204500 0.78006500 1.0
Ba Ba18 1 0.12204500 0.61608800 0.78006500 1.0
Ba Ba19 1 0.97015400 0.97015400 0.68056700 1.0
Ba Ba20 1 0.15597100 0.65571100 0.56462400 1.0
Ba Ba21 1 0.65571100 0.15597100 0.56462400 1.0
Ba Ba22 1 0.02984600 0.02984600 0.31943300 1.0
Ba Ba23 1 0.05836100 0.05836100 0.10822200 1.0
Ba Ba24 1 0.12210900 0.12210900 0.78347300 1.0
Ba Ba25 1 0.15586600 0.15586600 0.56496100 1.0
Ru Ru26 1 0.29171100 0.29171100 0.74926400 1.0
Ru Ru27 1 0.31516500 0.31516500 0.60943900 1.0
Ru Ru28 1 0.29273100 0.79085100 0.74892000 1.0
Ru Ru29 1 0.79085100 0.29273100 0.74892000 1.0
Ru Ru30 1 0.31441900 0.81508400 0.60992200 1.0
Ru Ru31 1 0.81508400 0.31441900 0.60992200 1.0
Ru Ru32 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru33 1 0.79179700 0.79179700 0.74945100 1.0
Ru Ru34 1 0.81533300 0.81533300 0.61012700 1.0
Ru Ru35 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru36 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru37 1 0.68483500 0.68483500 0.39056100 1.0
Ru Ru38 1 0.70828900 0.70828900 0.25073600 1.0
Ru Ru39 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru40 1 0.68558100 0.18491600 0.39007800 1.0
Ru Ru41 1 0.18491600 0.68558100 0.39007800 1.0
Ru Ru42 1 0.70726900 0.20914900 0.25108000 1.0
Ru Ru43 1 0.20914900 0.70726900 0.25108000 1.0
Ru Ru44 1 0.18466700 0.18466700 0.38987300 1.0
Ru Ru45 1 0.20820300 0.20820300 0.25054900 1.0
Br Br46 1 0.91028400 0.91028400 0.05702400 1.0
Br Br47 1 0.08971600 0.08971600 0.94297600 1.0
O O48 1 0.54484400 0.27152200 0.32525400 1.0
O O49 1 0.27152200 0.54484400 0.32525400 1.0
O O50 1 0.27106100 0.27106100 0.32527200 1.0
O O51 1 0.36362400 0.62337400 0.79148100 1.0
O O52 1 0.62337400 0.36362400 0.79148100 1.0
O O53 1 0.36574100 0.36574100 0.79139700 1.0
O O54 1 0.65511700 0.40849000 0.55642800 1.0
O O55 1 0.40849000 0.65511700 0.55642800 1.0
O O56 1 0.40841300 0.40841300 0.55608800 1.0
O O57 1 0.59158700 0.59158700 0.44391200 1.0
O O58 1 0.59151000 0.34488300 0.44357200 1.0
O O59 1 0.34488300 0.59151000 0.44357200 1.0
O O60 1 0.54567700 0.77024200 0.32582100 1.0
O O61 1 0.04377100 0.27040800 0.32553500 1.0
O O62 1 0.27040800 0.04377100 0.32553500 1.0
O O63 1 0.77024200 0.54567700 0.32582100 1.0
O O64 1 0.27082300 0.77279200 0.32580200 1.0
O O65 1 0.77279200 0.27082300 0.32580200 1.0
O O66 1 0.63425900 0.63425900 0.20860300 1.0
O O67 1 0.37662600 0.63637600 0.20851900 1.0
O O68 1 0.63637600 0.37662600 0.20851900 1.0
O O69 1 0.36815300 0.12316100 0.79036600 1.0
O O70 1 0.62358000 0.86702600 0.79149600 1.0
O O71 1 0.86702600 0.62358000 0.79149600 1.0
O O72 1 0.12316100 0.36815300 0.79036600 1.0
O O73 1 0.86565500 0.36566900 0.79077100 1.0
O O74 1 0.36566900 0.86565500 0.79077100 1.0
O O75 1 0.72893900 0.72893900 0.67472800 1.0
O O76 1 0.72847800 0.45515600 0.67474600 1.0
O O77 1 0.45515600 0.72847800 0.67474600 1.0
O O78 1 0.40841400 0.15531900 0.55612200 1.0
O O79 1 0.65543500 0.90809600 0.55661000 1.0
O O80 1 0.90809600 0.65543500 0.55661000 1.0
O O81 1 0.15531900 0.40841400 0.55612200 1.0
O O82 1 0.40836800 0.90814800 0.55652500 1.0
O O83 1 0.90814800 0.40836800 0.55652500 1.0
O O84 1 0.59163200 0.09185200 0.44347500 1.0
O O85 1 0.09185200 0.59163200 0.44347500 1.0
O O86 1 0.34456500 0.09190400 0.44339000 1.0
O O87 1 0.59158600 0.84468100 0.44387800 1.0
O O88 1 0.09190400 0.34456500 0.44339000 1.0
O O89 1 0.84468100 0.59158600 0.44387800 1.0
O O90 1 0.04461500 0.77262200 0.32573500 1.0
O O91 1 0.77262200 0.04461500 0.32573500 1.0
O O92 1 0.77054700 0.77054700 0.32614500 1.0
O O93 1 0.63433100 0.13434500 0.20922900 1.0
O O94 1 0.13434500 0.63433100 0.20922900 1.0
O O95 1 0.37642000 0.13297400 0.20850400 1.0
O O96 1 0.13297400 0.37642000 0.20850400 1.0
O O97 1 0.63184700 0.87683900 0.20963400 1.0
O O98 1 0.87683900 0.63184700 0.20963400 1.0
O O99 1 0.86197100 0.12202200 0.79698100 1.0
O O100 1 0.12202200 0.86197100 0.79698100 1.0
O O101 1 0.86467300 0.86467300 0.79831600 1.0
O O102 1 0.72917700 0.22720800 0.67419800 1.0
O O103 1 0.22720800 0.72917700 0.67419800 1.0
O O104 1 0.72959200 0.95622900 0.67446500 1.0
O O105 1 0.45432300 0.22975800 0.67417900 1.0
O O106 1 0.95622900 0.72959200 0.67446500 1.0
O O107 1 0.22975800 0.45432300 0.67417900 1.0
O O108 1 0.90820900 0.15546400 0.55625100 1.0
O O109 1 0.15546400 0.90820900 0.55625100 1.0
O O110 1 0.90811500 0.90811500 0.55634400 1.0
O O111 1 0.09188500 0.09188500 0.44365600 1.0
O O112 1 0.84453600 0.09179100 0.44374900 1.0
O O113 1 0.09179100 0.84453600 0.44374900 1.0
O O114 1 0.13532700 0.13532700 0.20168400 1.0
O O115 1 0.87797800 0.13802900 0.20301900 1.0
O O116 1 0.13802900 0.87797800 0.20301900 1.0
O O117 1 0.22945300 0.22945300 0.67385500 1.0
O O118 1 0.95538500 0.22737800 0.67426500 1.0
O O119 1 0.22737800 0.95538500 0.67426500 1.0
