Ba14Ir8(PdO11)3
高熵材料 HEAMP-ID: mp-680547 · 空间群: P321 (#150)
基础信息
化学式
Ba14Ir8(PdO11)3
MP-ID
mp-680547
元素数
4
位点数
174
密度
7.7227
g/cm³
体积
2,778.64
ų
晶胞参数 a
10.2083
Å
晶胞参数 b
10.2083
Å
晶胞参数 c
30.7892
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P321
点群
32
晶体系统
Trigonal
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 |
|---|---|---|---|
| 8.62 | 10.2631 | 1.7 | (0,0,0,3) |
| 13.22 | 6.6982 | 7.5 | (1,0,-1,3) |
| 17.37 | 5.1041 | 36.1 | (2,-1,-1,0) |
| 17.55 | 5.0529 | 1.1 | (1,0,-1,5) |
| 19.42 | 4.5702 | 1.6 | (2,-1,-1,3) |
| 26.76 | 3.3320 | 48.9 | (2,-1,-1,7) |
| 28.08 | 3.1773 | 1.0 | (3,-1,-2,3) |
| 30.33 | 2.9469 | 100.0 | (3,0,-3,0) |
| 33.58 | 2.6685 | 10.5 | (1,0,-1,11) |
| 35.16 | 2.5521 | 2.6 | (4,-2,-2,0) |
| 36.62 | 2.4542 | 2.5 | (2,-1,-1,11) |
| 37.72 | 2.3848 | 1.7 | (4,-1,-3,3) |
| 38.05 | 2.3648 | 13.8 | (2,0,-2,11) |
| 38.53 | 2.3363 | 1.0 | (4,-1,-3,4) |
| 40.88 | 2.2074 | 27.8 | (4,-2,-2,7) |
| 41.04 | 2.1992 | 2.5 | (0,0,0,14) |
| 42.11 | 2.1457 | 21.6 | (3,-1,-2,11) |
| 44.65 | 2.0295 | 1.2 | (3,0,-3,11) |
| 44.88 | 2.0197 | 13.4 | (2,-1,-1,14) |
| 47.11 | 1.9292 | 4.7 | (5,-1,-4,0) |
| 48.26 | 1.8859 | 1.6 | (4,-2,-2,11) |
| 49.42 | 1.8444 | 11.2 | (4,-1,-3,11) |
| 51.74 | 1.7667 | 9.2 | (5,-1,-4,7) |
| 51.74 | 1.7667 | 4.6 | (4,1,-5,7) |
能量属性
形成能/原子
-2.09248
eV/atom
能量/原子
-6.85792
eV/atom
凸包距离
0.0238
eV/atom
未修正能量
-6.4670
eV/atom
体积/原子
15.97
ų
c/a 比
3.0161
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
12.5443
μB
磁有序
FM
磁性位点数
15
磁化强度/体积
0.004510
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 · 0.569
元素家族
Metalloid-Nonmetal
溶质分数
0.431
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
1.0904
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.0655
J/mol·K
Ω 参数
9.4654
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
58.002%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0665
越小混合越稳定
VEC
4.517
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-0.713
kJ/mol 且负值为放热混合
熵归一化
0.7866
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-680547
参考引用
The crystal structure and related material properties of Ba14Ir8(PdO11)3 were obtained from the Materials Project database (MP-ID: mp-680547, 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_Ba14Ir8(PdO11)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.20827210
_cell_length_b 10.20827210
_cell_length_c 30.78915000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000067
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba14Ir8(PdO11)3
_chemical_formula_sum 'Ba42 Ir24 Pd9 O99'
_cell_volume 2778.64332919
_cell_formula_units_Z 3
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 0.00000000 0.34975600 0.00000000 1.0
Ba Ba1 1 0.99970000 0.64966100 0.35952100 1.0
Ba Ba2 1 0.01537500 0.33312400 0.57063200 1.0
Ba Ba3 1 0.67050700 0.00000000 0.50000000 1.0
Ba Ba4 1 0.00030000 0.64996100 0.64047900 1.0
Ba Ba5 1 0.68153300 0.66757900 0.71067700 1.0
Ba Ba6 1 0.99841700 0.66785300 0.78437300 1.0
Ba Ba7 1 0.66757900 0.68153300 0.28932300 1.0
Ba Ba8 1 0.31846700 0.98604600 0.28932300 1.0
Ba Ba9 1 0.33111900 0.31541500 0.07030400 1.0
Ba Ba10 1 0.01395400 0.33242100 0.28932300 1.0
Ba Ba11 1 0.33056400 0.33214700 0.21562700 1.0
Ba Ba12 1 0.66888100 0.98429600 0.92969600 1.0
Ba Ba13 1 0.64966100 0.99970000 0.64047900 1.0
Ba Ba14 1 0.99765100 0.32956100 0.14370900 1.0
Ba Ba15 1 0.66785300 0.99841700 0.21562700 1.0
Ba Ba16 1 0.35003900 0.35033900 0.64047900 1.0
Ba Ba17 1 0.66687600 0.68225000 0.57063200 1.0
Ba Ba18 1 0.35033900 0.35003900 0.35952100 1.0
Ba Ba19 1 0.66943600 0.00158300 0.78437300 1.0
Ba Ba20 1 0.33242100 0.01395400 0.71067700 1.0
Ba Ba21 1 0.00158300 0.66943600 0.21562700 1.0
Ba Ba22 1 0.33191000 0.00234900 0.14370900 1.0
Ba Ba23 1 0.65024400 0.65024400 0.00000000 1.0
Ba Ba24 1 0.31775000 0.98462500 0.57063200 1.0
Ba Ba25 1 0.00234900 0.33191000 0.85629100 1.0
Ba Ba26 1 0.66809000 0.67043900 0.85629100 1.0
Ba Ba27 1 0.64996100 0.00030000 0.35952100 1.0
Ba Ba28 1 0.32949300 0.32949300 0.50000000 1.0
Ba Ba29 1 0.34975600 0.00000000 0.00000000 1.0
Ba Ba30 1 0.98604600 0.31846700 0.71067700 1.0
Ba Ba31 1 0.01570400 0.68458500 0.92969600 1.0
Ba Ba32 1 0.33214700 0.33056400 0.78437300 1.0
Ba Ba33 1 0.32956100 0.99765100 0.85629100 1.0
Ba Ba34 1 0.98429600 0.66888100 0.07030400 1.0
Ba Ba35 1 0.68458500 0.01570400 0.07030400 1.0
Ba Ba36 1 0.68225000 0.66687600 0.42936800 1.0
Ba Ba37 1 0.31541500 0.33111900 0.92969600 1.0
Ba Ba38 1 0.33312400 0.01537500 0.42936800 1.0
Ba Ba39 1 0.67043900 0.66809000 0.14370900 1.0
Ba Ba40 1 0.98462500 0.31775000 0.42936800 1.0
Ba Ba41 1 0.00000000 0.67050700 0.50000000 1.0
Ir Ir42 1 0.00000000 0.00000000 0.90287600 1.0
Ir Ir43 1 0.66666700 0.33333300 0.75288200 1.0
Ir Ir44 1 0.66666700 0.33333300 0.02825900 1.0
Ir Ir45 1 0.00000000 0.00000000 0.18060000 1.0
Ir Ir46 1 0.00000000 0.00000000 0.81940000 1.0
Ir Ir47 1 0.00000000 0.00000000 0.09712400 1.0
Ir Ir48 1 0.66666700 0.33333300 0.66993500 1.0
Ir Ir49 1 0.33333300 0.66666700 0.97174100 1.0
Ir Ir50 1 0.33333300 0.66666700 0.16304100 1.0
Ir Ir51 1 0.33333300 0.66666700 0.61024600 1.0
Ir Ir52 1 0.66666700 0.33333300 0.38975400 1.0
Ir Ir53 1 0.33333300 0.66666700 0.88859900 1.0
Ir Ir54 1 0.00000000 0.00000000 0.26358100 1.0
Ir Ir55 1 0.33333300 0.66666700 0.33006500 1.0
Ir Ir56 1 0.66666700 0.33333300 0.11140100 1.0
Ir Ir57 1 0.66666700 0.33333300 0.19530900 1.0
Ir Ir58 1 0.00000000 0.00000000 0.73641900 1.0
Ir Ir59 1 0.33333300 0.66666700 0.24711800 1.0
Ir Ir60 1 0.66666700 0.33333300 0.47695300 1.0
Ir Ir61 1 0.66666700 0.33333300 0.83695900 1.0
Ir Ir62 1 0.33333300 0.66666700 0.80469100 1.0
Ir Ir63 1 0.00000000 0.00000000 0.45707600 1.0
Ir Ir64 1 0.33333300 0.66666700 0.52304700 1.0
Ir Ir65 1 0.00000000 0.00000000 0.54292400 1.0
Pd Pd66 1 0.00000000 0.00000000 0.36029300 1.0
Pd Pd67 1 0.00000000 0.00000000 0.63970700 1.0
Pd Pd68 1 0.66666700 0.33333300 0.29236500 1.0
Pd Pd69 1 0.33333300 0.66666700 0.42597500 1.0
Pd Pd70 1 0.66666700 0.33333300 0.93291200 1.0
Pd Pd71 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd72 1 0.33333300 0.66666700 0.70763500 1.0
Pd Pd73 1 0.33333300 0.66666700 0.06708800 1.0
Pd Pd74 1 0.66666700 0.33333300 0.57402500 1.0
O O75 1 0.15237200 0.16031100 0.41820500 1.0
O O76 1 0.00000000 0.15833200 0.50000000 1.0
O O77 1 0.83361900 0.34278800 0.07072600 1.0
O O78 1 0.18470500 0.67029600 0.12345300 1.0
O O79 1 0.67680100 0.18340300 0.98915100 1.0
O O80 1 0.84762800 0.00793900 0.58179500 1.0
O O81 1 0.34278800 0.83361900 0.92927400 1.0
O O82 1 0.34030500 0.50806400 0.28761700 1.0
O O83 1 0.82125200 0.33905600 0.51629100 1.0
O O84 1 0.67607900 0.49470800 0.63122200 1.0
O O85 1 0.51780500 0.17874800 0.51629100 1.0
O O86 1 0.49193600 0.83224100 0.28761700 1.0
O O87 1 0.83879100 0.99782300 0.85973600 1.0
O O88 1 0.50916900 0.16638100 0.07072600 1.0
O O89 1 0.33275600 0.82496800 0.20645800 1.0
O O90 1 0.83224100 0.49193600 0.71238300 1.0
O O91 1 0.18137100 0.50529200 0.36877800 1.0
O O92 1 0.66094400 0.48219500 0.51629100 1.0
O O93 1 0.65969500 0.16775900 0.71238300 1.0
O O94 1 0.17909600 0.52037200 0.76530300 1.0
O O95 1 0.48559000 0.81529500 0.12345300 1.0
O O96 1 0.49470800 0.67607900 0.36877800 1.0
O O97 1 0.50529200 0.18137100 0.63122200 1.0
O O98 1 0.17503200 0.50778800 0.20645800 1.0
O O99 1 0.00079000 0.16064400 0.22051600 1.0
O O100 1 0.16120900 0.15903200 0.14026400 1.0
O O101 1 0.47962800 0.65872400 0.76530300 1.0
O O102 1 0.32774800 0.50520900 0.84839700 1.0
O O103 1 0.18340300 0.67680100 0.01084900 1.0
O O104 1 0.65872400 0.47962800 0.23469700 1.0
O O105 1 0.50660200 0.32319900 0.98915100 1.0
O O106 1 0.65721200 0.49083100 0.07072600 1.0
O O107 1 0.16064400 0.00079000 0.77948400 1.0
O O108 1 0.49339800 0.81659700 0.01084900 1.0
O O109 1 0.49083100 0.65721200 0.92927400 1.0
O O110 1 0.00731300 0.15775000 0.05772600 1.0
O O111 1 0.82090400 0.34127600 0.23469700 1.0
O O112 1 0.18268300 0.50886700 0.64991900 1.0
O O113 1 0.49113300 0.67381600 0.64991900 1.0
O O114 1 0.00793900 0.84762800 0.41820500 1.0
O O115 1 0.84166800 0.84166800 0.50000000 1.0
O O116 1 0.17746100 0.67225200 0.84839700 1.0
O O117 1 0.32392100 0.81862900 0.36877800 1.0
O O118 1 0.15903200 0.16120900 0.85973600 1.0
O O119 1 0.51441000 0.32970400 0.87654700 1.0
O O120 1 0.32618400 0.81731700 0.64991900 1.0
O O121 1 0.49221200 0.66724400 0.20645800 1.0
O O122 1 0.50520900 0.32774800 0.15160300 1.0
O O123 1 0.00686700 0.84841400 0.69748100 1.0
O O124 1 0.81862900 0.32392100 0.63122200 1.0
O O125 1 0.32970400 0.51441000 0.12345300 1.0
O O126 1 0.84014500 0.83935600 0.77948400 1.0
O O127 1 0.82716100 0.49038100 0.43319000 1.0
O O128 1 0.15845300 0.15158600 0.30251900 1.0
O O129 1 0.50961900 0.33678100 0.43319000 1.0
O O130 1 0.66724400 0.49221200 0.79354200 1.0
O O131 1 0.17874800 0.51780500 0.48370900 1.0
O O132 1 0.33905600 0.82125200 0.48370900 1.0
O O133 1 0.84096800 0.00217700 0.14026400 1.0
O O134 1 0.66321900 0.17283900 0.43319000 1.0
O O135 1 0.50778800 0.17503200 0.79354200 1.0
O O136 1 0.33678100 0.50961900 0.56681000 1.0
O O137 1 0.81731700 0.32618400 0.35008100 1.0
O O138 1 0.15833200 0.00000000 0.50000000 1.0
O O139 1 0.16638100 0.50916900 0.92927400 1.0
O O140 1 0.67381600 0.49113300 0.35008100 1.0
O O141 1 0.81529500 0.48559000 0.87654700 1.0
O O142 1 0.84956300 0.84225000 0.94227400 1.0
O O143 1 0.34127600 0.82090400 0.76530300 1.0
O O144 1 0.50806400 0.34030500 0.71238300 1.0
O O145 1 0.84841400 0.00686700 0.30251900 1.0
O O146 1 0.15985500 0.99921000 0.22051600 1.0
O O147 1 0.15775000 0.00731300 0.94227400 1.0
O O148 1 0.84154700 0.99313300 0.69748100 1.0
O O149 1 0.99206100 0.83968900 0.58179500 1.0
O O150 1 0.82496800 0.33275600 0.79354200 1.0
O O151 1 0.67225200 0.17746100 0.15160300 1.0
O O152 1 0.32319900 0.50660200 0.01084900 1.0
O O153 1 0.50886700 0.18268300 0.35008100 1.0
O O154 1 0.67029600 0.18470500 0.87654700 1.0
O O155 1 0.16775900 0.65969500 0.28761700 1.0
O O156 1 0.49479100 0.82253900 0.84839700 1.0
O O157 1 0.52037200 0.17909600 0.23469700 1.0
O O158 1 0.83935600 0.84014500 0.22051600 1.0
O O159 1 0.99782300 0.83879100 0.14026400 1.0
O O160 1 0.15043700 0.99268700 0.05772600 1.0
O O161 1 0.99921000 0.15985500 0.77948400 1.0
O O162 1 0.49038100 0.82716100 0.56681000 1.0
O O163 1 0.00217700 0.84096800 0.85973600 1.0
O O164 1 0.99313300 0.84154700 0.30251900 1.0
O O165 1 0.16031100 0.15237200 0.58179500 1.0
O O166 1 0.82253900 0.49479100 0.15160300 1.0
O O167 1 0.15158600 0.15845300 0.69748100 1.0
O O168 1 0.84225000 0.84956300 0.05772600 1.0
O O169 1 0.17283900 0.66321900 0.56681000 1.0
O O170 1 0.48219500 0.66094400 0.48370900 1.0
O O171 1 0.99268700 0.15043700 0.94227400 1.0
O O172 1 0.81659700 0.49339800 0.98915100 1.0
O O173 1 0.83968900 0.99206100 0.41820500 1.0
