K5Na3Ta7NbO20
高熵材料 HEAMP-ID: mp-1100141 · 空间群: P1 (#1)
基础信息
化学式
K5Na3Ta7NbO20
MP-ID
mp-1100141
元素数
5
位点数
144
密度
6.2202
g/cm³
体积
2,075.88
ų
晶胞参数 a
11.4998
Å
晶胞参数 b
11.3888
Å
晶胞参数 c
17.8309
Å
α 角
108.85
°
β 角
109.03
°
γ 角
89.75
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
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 |
|---|---|---|---|
| 5.58 | 15.8503 | 12.7 | (0,0,1) |
| 8.19 | 10.8019 | 1.3 | (1,0,0) |
| 11.16 | 7.9252 | 10.3 | (0,0,2) |
| 16.53 | 5.3635 | 4.5 | (0,2,-2) |
| 16.56 | 5.3544 | 5.0 | (0,2,0) |
| 16.78 | 5.2834 | 1.2 | (0,0,3) |
| 21.92 | 4.0548 | 100.0 | (2,2,-2) |
| 22.02 | 4.0373 | 99.1 | (2,-2,0) |
| 22.44 | 3.9626 | 92.2 | (0,0,4) |
| 22.93 | 3.8782 | 2.8 | (0,2,-4) |
| 22.99 | 3.8679 | 3.3 | (0,2,2) |
| 24.70 | 3.6044 | 1.1 | (2,2,0) |
| 27.68 | 3.2223 | 1.0 | (2,2,-5) |
| 27.78 | 3.2110 | 2.1 | (2,2,1) |
| 27.81 | 3.2082 | 1.3 | (2,-2,3) |
| 31.11 | 2.8749 | 72.2 | (4,0,-2) |
| 31.42 | 2.8472 | 66.3 | (0,4,-2) |
| 31.51 | 2.8392 | 62.7 | (2,2,-6) |
| 31.63 | 2.8289 | 61.2 | (2,2,2) |
| 31.64 | 2.8282 | 61.7 | (2,-2,4) |
| 31.64 | 2.8278 | 62.1 | (2,-2,-4) |
| 32.28 | 2.7729 | 1.4 | (0,2,-6) |
| 32.36 | 2.7667 | 1.4 | (0,2,4) |
| 35.56 | 2.5247 | 1.3 | (2,4,-4) |
能量属性
形成能/原子
-2.65001
eV/atom
能量/原子
-8.25588
eV/atom
凸包距离
0.1921
eV/atom
未修正能量
-7.8742
eV/atom
体积/原子
14.42
ų
c/a 比
1.5505
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
2.5107
μB
磁有序
FiM
磁性位点数
3
磁化强度/体积
0.001210
μB/ų
弹性属性
弹性数据暂不开放
特征分析
组成概览
元素组成（原子分数）
组成信息
主元 / 基质元素
O · 0.556
元素家族
Metalloid-Nonmetal
溶质分数
0.444
间隙分数
0.000
高熵合金特征
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.2258
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.1910
J/mol·K
Ω 参数
4.4031
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
55.378%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.1408
越小混合越稳定
VEC
3.556
价电子浓度，影响相稳定性
混合焓 ΔH_mix
1.908
kJ/mol 且负值为放热混合
熵归一化
0.7616
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-1100141
参考引用
The crystal structure and related material properties of K5Na3Ta7NbO20 were obtained from the Materials Project database (MP-ID: mp-1100141, 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_K5Na3Ta7NbO20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.49984411
_cell_length_b 11.38876890
_cell_length_c 17.83087441
_cell_angle_alpha 108.85220533
_cell_angle_beta 109.02935433
_cell_angle_gamma 89.75201714
_symmetry_Int_Tables_number 1
_chemical_formula_structural K5Na3Ta7NbO20
_chemical_formula_sum 'K20 Na12 Ta28 Nb4 O80'
_cell_volume 2075.87874411
_cell_formula_units_Z 4
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
K K0 1 0.30833600 0.06486100 0.12115900 1.0
K K1 1 0.30594300 0.56582900 0.12300300 1.0
K K2 1 0.81058400 0.05846400 0.12149500 1.0
K K3 1 0.80385100 0.55487200 0.11967200 1.0
K K4 1 0.81372200 0.56791300 0.62518100 1.0
K K5 1 0.19197200 0.94491400 0.38112600 1.0
K K6 1 0.18582200 0.93081200 0.87203300 1.0
K K7 1 0.68975400 0.43824900 0.38045000 1.0
K K8 1 0.67568900 0.42955300 0.87265700 1.0
K K9 1 0.68914600 0.93643300 0.37767900 1.0
K K10 1 0.68813300 0.93245300 0.88775700 1.0
K K11 1 0.05489500 0.31337000 0.12115100 1.0
K K12 1 0.06150400 0.81279900 0.11995700 1.0
K K13 1 0.55865800 0.30884300 0.12222900 1.0
K K14 1 0.56086500 0.80805900 0.12234600 1.0
K K15 1 0.43771800 0.19344600 0.38014500 1.0
K K16 1 0.43441200 0.69442100 0.37723600 1.0
K K17 1 0.44194600 0.70081200 0.87799400 1.0
K K18 1 0.93727400 0.68728900 0.38172200 1.0
K K19 1 0.93759400 0.69214200 0.87555800 1.0
Na Na20 1 0.29442400 0.06986900 0.60688200 1.0
Na Na21 1 0.31308500 0.57031500 0.61423500 1.0
Na Na22 1 0.80477600 0.06867500 0.61113500 1.0
Na Na23 1 0.18826400 0.43704200 0.38463800 1.0
Na Na24 1 0.18874300 0.43346900 0.89416600 1.0
Na Na25 1 0.04265400 0.28864900 0.60486400 1.0
Na Na26 1 0.06348400 0.80308500 0.61345300 1.0
Na Na27 1 0.55680600 0.30456600 0.61220000 1.0
Na Na28 1 0.54707800 0.78858500 0.60447000 1.0
Na Na29 1 0.43792100 0.20672100 0.89451000 1.0
Na Na30 1 0.94465500 0.19834700 0.38463700 1.0
Na Na31 1 0.94045000 0.20490600 0.88919900 1.0
Ta Ta32 1 0.99684800 0.00162600 0.99961500 1.0
Ta Ta33 1 0.99898000 0.00204500 0.50057200 1.0
Ta Ta34 1 0.99523800 0.50004200 0.99816800 1.0
Ta Ta35 1 0.00380600 0.50379000 0.50722800 1.0
Ta Ta36 1 0.49632600 0.99984100 0.99838500 1.0
Ta Ta37 1 0.50005300 0.00294500 0.50306100 1.0
Ta Ta38 1 0.49455900 0.49910200 0.99731800 1.0
Ta Ta39 1 0.49968500 0.50230600 0.50110600 1.0
Ta Ta40 1 0.24634900 0.25104100 0.99948600 1.0
Ta Ta41 1 0.25091700 0.25631600 0.50498900 1.0
Ta Ta42 1 0.24565800 0.74705300 0.99507400 1.0
Ta Ta43 1 0.25058800 0.75275200 0.50262600 1.0
Ta Ta44 1 0.74675400 0.24856500 0.00054500 1.0
Ta Ta45 1 0.75032800 0.25167500 0.50106000 1.0
Ta Ta46 1 0.74764200 0.74672700 0.99911800 1.0
Ta Ta47 1 0.74975700 0.75328800 0.50231500 1.0
Ta Ta48 1 0.11951000 0.12946700 0.25308900 1.0
Ta Ta49 1 0.09913900 0.10923500 0.74823300 1.0
Ta Ta50 1 0.10281100 0.62547100 0.25104300 1.0
Ta Ta51 1 0.64088600 0.11154100 0.25086200 1.0
Ta Ta52 1 0.58801600 0.07638800 0.74808300 1.0
Ta Ta53 1 0.62348800 0.60612900 0.25005600 1.0
Ta Ta54 1 0.35768800 0.39201500 0.25140000 1.0
Ta Ta55 1 0.37292300 0.89590700 0.24943700 1.0
Ta Ta56 1 0.87873700 0.37442500 0.25477300 1.0
Ta Ta57 1 0.87364700 0.38238600 0.74872400 1.0
Ta Ta58 1 0.89299100 0.87429700 0.25067300 1.0
Ta Ta59 1 0.84383300 0.89944400 0.74841600 1.0
Nb Nb60 1 0.14917300 0.56489500 0.74925700 1.0
Nb Nb61 1 0.61858200 0.61165700 0.74792500 1.0
Nb Nb62 1 0.34353000 0.41152300 0.74891600 1.0
Nb Nb63 1 0.38628700 0.92442500 0.74821600 1.0
O O64 1 0.12027100 0.12625000 0.49721100 1.0
O O65 1 0.11726100 0.12351300 0.99201000 1.0
O O66 1 0.12794700 0.62785400 0.50335600 1.0
O O67 1 0.12031000 0.62148500 0.99497000 1.0
O O68 1 0.62519500 0.12741600 0.50392200 1.0
O O69 1 0.61947800 0.12567600 0.99771100 1.0
O O70 1 0.62236000 0.62748900 0.49809700 1.0
O O71 1 0.62034800 0.62259500 0.99716800 1.0
O O72 1 0.12137100 0.37561000 0.99984900 1.0
O O73 1 0.12682700 0.38016800 0.50742200 1.0
O O74 1 0.12169100 0.87525200 0.99648900 1.0
O O75 1 0.13030800 0.88426100 0.51343300 1.0
O O76 1 0.61744800 0.37079000 0.99607100 1.0
O O77 1 0.62547200 0.37739700 0.50572600 1.0
O O78 1 0.62311800 0.87602900 0.00289600 1.0
O O79 1 0.62678000 0.88120000 0.50721800 1.0
O O80 1 0.37511800 0.12948400 0.50402500 1.0
O O81 1 0.36911100 0.12510100 0.99492800 1.0
O O82 1 0.36959700 0.62357700 0.49571000 1.0
O O83 1 0.36885900 0.62303200 0.99806200 1.0
O O84 1 0.87163500 0.12334200 0.49308300 1.0
O O85 1 0.87019500 0.12415000 0.99635800 1.0
O O86 1 0.87780200 0.62940500 0.50352200 1.0
O O87 1 0.87119700 0.62166000 0.99759500 1.0
O O88 1 0.37009000 0.37501400 0.99960300 1.0
O O89 1 0.37630400 0.38169400 0.50896900 1.0
O O90 1 0.37296900 0.87621300 0.99909700 1.0
O O91 1 0.37731500 0.87970800 0.50544000 1.0
O O92 1 0.86944000 0.37097400 0.99708700 1.0
O O93 1 0.87916400 0.37697800 0.50583200 1.0
O O94 1 0.87596200 0.87602800 0.00300400 1.0
O O95 1 0.87895400 0.88241000 0.50890000 1.0
O O96 1 0.06216000 0.07338300 0.12712700 1.0
O O97 1 0.05817200 0.09262700 0.63032500 1.0
O O98 1 0.05809400 0.57159700 0.12836800 1.0
O O99 1 0.07348800 0.57621600 0.63405600 1.0
O O100 1 0.56384300 0.07068600 0.12841600 1.0
O O101 1 0.56091000 0.07614600 0.63483700 1.0
O O102 1 0.56047600 0.56646700 0.12739100 1.0
O O103 1 0.56089800 0.57907800 0.62492900 1.0
O O104 1 0.43157000 0.42845500 0.37235600 1.0
O O105 1 0.42417800 0.43294200 0.87069500 1.0
O O106 1 0.43642900 0.93730200 0.37559300 1.0
O O107 1 0.43840000 0.94190600 0.86993700 1.0
O O108 1 0.94054400 0.42817400 0.37656700 1.0
O O109 1 0.93211400 0.42692300 0.87187500 1.0
O O110 1 0.94061600 0.92405400 0.37518300 1.0
O O111 1 0.92076800 0.93783300 0.86920700 1.0
O O112 1 0.30710100 0.31005800 0.12638100 1.0
O O113 1 0.30471700 0.30355900 0.62948700 1.0
O O114 1 0.31101600 0.81318700 0.12736200 1.0
O O115 1 0.32743000 0.81123800 0.63037700 1.0
O O116 1 0.81058300 0.30592600 0.12590900 1.0
O O117 1 0.82098800 0.29914400 0.62539500 1.0
O O118 1 0.81620400 0.80349400 0.12979200 1.0
O O119 1 0.80967300 0.81322700 0.62910500 1.0
O O120 1 0.18466800 0.20317000 0.37576200 1.0
O O121 1 0.18076600 0.20282000 0.86714700 1.0
O O122 1 0.17948900 0.70027400 0.37488700 1.0
O O123 1 0.18992100 0.68450100 0.86748000 1.0
O O124 1 0.68435700 0.19478300 0.37285000 1.0
O O125 1 0.67534900 0.17498500 0.86419300 1.0
O O126 1 0.68630700 0.69307000 0.37404600 1.0
O O127 1 0.68880100 0.68757000 0.87413900 1.0
O O128 1 0.50195900 0.00585300 0.25181100 1.0
O O129 1 0.42247200 0.10443600 0.74905000 1.0
O O130 1 0.49795100 0.49338700 0.25072500 1.0
O O131 1 0.48091200 0.50852400 0.74552800 1.0
O O132 1 0.00078600 0.00583900 0.25302900 1.0
O O133 1 0.99461200 0.98380700 0.74824000 1.0
O O134 1 0.99473400 0.49867100 0.25188900 1.0
O O135 1 0.97897800 0.50803900 0.75029500 1.0
O O136 1 0.23776900 0.50327900 0.25349800 1.0
O O137 1 0.16997100 0.38832100 0.74843500 1.0
O O138 1 0.24658800 0.00612000 0.25250600 1.0
O O139 1 0.22296600 0.99644700 0.74216700 1.0
O O140 1 0.74962900 0.49523900 0.25102000 1.0
O O141 1 0.72010400 0.45164800 0.73956400 1.0
O O142 1 0.76075200 0.00015800 0.25402600 1.0
O O143 1 0.67700500 0.92559800 0.73758000 1.0
