K5Na3Ta2Nb6O20
高熵材料 HEAMP-ID: mp-1076895 · 空间群: P1 (#1)
基础信息
化学式
K5Na3Ta2Nb6O20
MP-ID
mp-1076895
元素数
5
位点数
144
密度
4.7488
g/cm³
体积
2,103.34
ų
晶胞参数 a
11.5250
Å
晶胞参数 b
11.5596
Å
晶胞参数 c
17.7740
Å
α 角
109.12
°
β 角
108.72
°
γ 角
90.17
°
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 |
|---|---|---|---|
| 5.60 | 15.7881 | 56.7 | (0,0,1) |
| 8.14 | 10.8682 | 1.8 | (0,1,-1) |
| 8.16 | 10.8351 | 1.5 | (1,0,0) |
| 11.21 | 7.8940 | 56.9 | (0,0,2) |
| 11.35 | 7.7972 | 1.5 | (0,1,-2) |
| 12.22 | 7.2453 | 1.1 | (1,-1,-1) |
| 12.22 | 7.2444 | 2.2 | (1,1,-2) |
| 16.31 | 5.4341 | 8.5 | (0,2,-2) |
| 16.35 | 5.4209 | 21.5 | (0,2,0) |
| 16.36 | 5.4176 | 1.1 | (2,0,0) |
| 16.85 | 5.2627 | 5.1 | (0,0,3) |
| 17.39 | 5.0987 | 1.3 | (2,-1,0) |
| 17.42 | 5.0911 | 1.1 | (1,2,-1) |
| 19.08 | 4.6505 | 1.0 | (1,-2,2) |
| 21.75 | 4.0867 | 98.1 | (2,-2,0) |
| 21.81 | 4.0749 | 95.3 | (2,2,-2) |
| 22.28 | 3.9906 | 1.1 | (2,1,-4) |
| 22.50 | 3.9521 | 3.1 | (2,-2,-1) |
| 22.53 | 3.9470 | 95.7 | (0,0,4) |
| 22.53 | 3.9464 | 2.8 | (2,2,-3) |
| 22.54 | 3.9447 | 1.0 | (2,2,-1) |
| 22.81 | 3.8986 | 13.0 | (0,2,-4) |
| 22.90 | 3.8840 | 7.7 | (0,2,2) |
| 24.48 | 3.6358 | 6.2 | (2,-2,2) |
能量属性
形成能/原子
-2.57533
eV/atom
能量/原子
-7.93597
eV/atom
凸包距离
0.1752
eV/atom
未修正能量
-7.5543
eV/atom
体积/原子
14.61
ų
c/a 比
1.5422
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
4.0523
μB
磁有序
FM
磁性位点数
8
磁化强度/体积
0.001930
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
1.2670
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.5339
J/mol·K
Ω 参数
4.3502
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
1.1299
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
1.814
kJ/mol 且负值为放热混合
熵归一化
0.7872
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-1076895
参考引用
The crystal structure and related material properties of K5Na3Ta2Nb6O20 were obtained from the Materials Project database (MP-ID: mp-1076895, 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_K5Na3Ta2Nb6O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.52499775
_cell_length_b 11.55960171
_cell_length_c 17.77397402
_cell_angle_alpha 109.12245121
_cell_angle_beta 108.72436873
_cell_angle_gamma 90.16703717
_symmetry_Int_Tables_number 1
_chemical_formula_structural K5Na3Ta2Nb6O20
_chemical_formula_sum 'K20 Na12 Ta8 Nb24 O80'
_cell_volume 2103.34440822
_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 0.30512500 0.06197200 0.12289700 1.0
K K1 1 0.31068400 0.56343400 0.11623100 1.0
K K2 1 0.79615100 0.06207700 0.10894200 1.0
K K3 1 0.81188100 0.56197800 0.12268800 1.0
K K4 1 0.81213500 0.57025500 0.62285200 1.0
K K5 1 0.20099700 0.93494300 0.38786700 1.0
K K6 1 0.19094600 0.92861100 0.87808200 1.0
K K7 1 0.69131700 0.44358000 0.38305900 1.0
K K8 1 0.68471400 0.42483100 0.87935500 1.0
K K9 1 0.69480500 0.93803700 0.37970600 1.0
K K10 1 0.68887600 0.92097900 0.87522100 1.0
K K11 1 0.04437800 0.29625200 0.11326000 1.0
K K12 1 0.06338900 0.79726300 0.11736400 1.0
K K13 1 0.55565700 0.31279600 0.12130400 1.0
K K14 1 0.56138800 0.80852600 0.12255700 1.0
K K15 1 0.43805500 0.19326800 0.38092000 1.0
K K16 1 0.45258300 0.69975700 0.38966000 1.0
K K17 1 0.44520700 0.70462400 0.89008800 1.0
K K18 1 0.94735300 0.69200100 0.37978600 1.0
K K19 1 0.93661500 0.69236100 0.87571300 1.0
Na Na20 1 0.29698400 0.07614400 0.60397900 1.0
Na Na21 1 0.30397400 0.56909400 0.60294100 1.0
Na Na22 1 0.80189700 0.06619300 0.59878700 1.0
Na Na23 1 0.20295300 0.44122300 0.40280900 1.0
Na Na24 1 0.19823200 0.43251500 0.89632100 1.0
Na Na25 1 0.05008500 0.28106200 0.60584400 1.0
Na Na26 1 0.05841600 0.79385300 0.60862700 1.0
Na Na27 1 0.55415400 0.29264900 0.60429400 1.0
Na Na28 1 0.55606300 0.78949900 0.60883000 1.0
Na Na29 1 0.44327600 0.21041200 0.89656200 1.0
Na Na30 1 0.95462100 0.21411700 0.40456600 1.0
Na Na31 1 0.94472200 0.21196100 0.89856700 1.0
Ta Ta32 1 0.99819900 0.99767300 0.99969200 1.0
Ta Ta33 1 0.99867700 0.49587700 0.99984700 1.0
Ta Ta34 1 0.49831400 0.00072500 0.99921000 1.0
Ta Ta35 1 0.50728100 0.00429200 0.50712800 1.0
Ta Ta36 1 0.49899500 0.49869400 0.99807900 1.0
Ta Ta37 1 0.24724000 0.24812700 0.99913500 1.0
Ta Ta38 1 0.24972500 0.74754100 0.99942600 1.0
Ta Ta39 1 0.75089400 0.74763400 0.00108400 1.0
Nb Nb40 1 0.00432100 0.00049300 0.50159800 1.0
Nb Nb41 1 0.00754200 0.50336700 0.50482800 1.0
Nb Nb42 1 0.50665900 0.50213900 0.50346700 1.0
Nb Nb43 1 0.25416400 0.25498200 0.50342700 1.0
Nb Nb44 1 0.25750100 0.75210900 0.50494700 1.0
Nb Nb45 1 0.74451000 0.24643600 0.99730900 1.0
Nb Nb46 1 0.75687000 0.25125600 0.50139300 1.0
Nb Nb47 1 0.75901100 0.75177000 0.50399700 1.0
Nb Nb48 1 0.09852900 0.09056300 0.25381700 1.0
Nb Nb49 1 0.08557800 0.08831900 0.74751400 1.0
Nb Nb50 1 0.14619600 0.58211200 0.25435800 1.0
Nb Nb51 1 0.14164600 0.56614400 0.74961700 1.0
Nb Nb52 1 0.62761300 0.11196200 0.25131300 1.0
Nb Nb53 1 0.58219500 0.08203600 0.74557800 1.0
Nb Nb54 1 0.61585000 0.61229800 0.25193200 1.0
Nb Nb55 1 0.59085900 0.57527000 0.74678400 1.0
Nb Nb56 1 0.35050200 0.40535000 0.25322200 1.0
Nb Nb57 1 0.34559800 0.42462900 0.74714500 1.0
Nb Nb58 1 0.37462300 0.88971100 0.25404100 1.0
Nb Nb59 1 0.37239900 0.92813100 0.74644500 1.0
Nb Nb60 1 0.87093700 0.39050000 0.25207500 1.0
Nb Nb61 1 0.86661100 0.38992600 0.74792300 1.0
Nb Nb62 1 0.89892100 0.92816200 0.25340100 1.0
Nb Nb63 1 0.87536100 0.93744500 0.74803300 1.0
O O64 1 0.12711700 0.12850700 0.50311500 1.0
O O65 1 0.11900100 0.11879400 0.99482200 1.0
O O66 1 0.13242600 0.62591900 0.50188400 1.0
O O67 1 0.12097500 0.61533200 0.98744800 1.0
O O68 1 0.62689200 0.12510800 0.50190100 1.0
O O69 1 0.61131500 0.11768100 0.98814600 1.0
O O70 1 0.63130500 0.63093900 0.50589100 1.0
O O71 1 0.62576900 0.62379700 0.99935700 1.0
O O72 1 0.12174300 0.36758100 0.99450800 1.0
O O73 1 0.13406100 0.37957100 0.50851800 1.0
O O74 1 0.12151700 0.86907300 0.99496400 1.0
O O75 1 0.13938200 0.88145500 0.51441500 1.0
O O76 1 0.61492700 0.37248700 0.99504600 1.0
O O77 1 0.63247700 0.37930600 0.51088900 1.0
O O78 1 0.62443900 0.87392300 0.99955300 1.0
O O79 1 0.63758800 0.88990500 0.51929200 1.0
O O80 1 0.38036600 0.12569600 0.50371400 1.0
O O81 1 0.36811100 0.12185900 0.99127500 1.0
O O82 1 0.37886100 0.62312600 0.50194200 1.0
O O83 1 0.36855700 0.62105600 0.99285700 1.0
O O84 1 0.87637500 0.12250800 0.49298900 1.0
O O85 1 0.87156900 0.11290300 0.98808600 1.0
O O86 1 0.88238200 0.62849900 0.50296400 1.0
O O87 1 0.87510500 0.61956700 0.99632300 1.0
O O88 1 0.36820600 0.37028200 0.99407300 1.0
O O89 1 0.37909200 0.37799100 0.50742900 1.0
O O90 1 0.37168700 0.87497000 0.99833000 1.0
O O91 1 0.38999500 0.88443000 0.51556400 1.0
O O92 1 0.87519600 0.37291400 0.99840000 1.0
O O93 1 0.88816800 0.37873500 0.51335700 1.0
O O94 1 0.87106100 0.86742400 0.99128600 1.0
O O95 1 0.88509600 0.88087700 0.50742400 1.0
O O96 1 0.05254200 0.05643900 0.12349500 1.0
O O97 1 0.06106800 0.09100400 0.63647700 1.0
O O98 1 0.07371100 0.55698600 0.12563800 1.0
O O99 1 0.09268900 0.59151600 0.64384200 1.0
O O100 1 0.55773300 0.06935200 0.12102500 1.0
O O101 1 0.56614500 0.09940700 0.63887200 1.0
O O102 1 0.55680500 0.56362700 0.12207900 1.0
O O103 1 0.56904300 0.58159000 0.63715200 1.0
O O104 1 0.43921100 0.43404800 0.37315800 1.0
O O105 1 0.42924400 0.43622700 0.86475000 1.0
O O106 1 0.44224800 0.93217900 0.37942700 1.0
O O107 1 0.43429600 0.92000500 0.85806000 1.0
O O108 1 0.93979500 0.42612100 0.37523600 1.0
O O109 1 0.93408100 0.41078600 0.86792500 1.0
O O110 1 0.94986600 0.92815500 0.36905800 1.0
O O111 1 0.93812400 0.92065000 0.85679100 1.0
O O112 1 0.30322200 0.31062200 0.12460400 1.0
O O113 1 0.31838200 0.30596200 0.63682500 1.0
O O114 1 0.30886100 0.80579600 0.12157600 1.0
O O115 1 0.34140400 0.79706700 0.64262200 1.0
O O116 1 0.80529100 0.30350100 0.12289400 1.0
O O117 1 0.83060000 0.28280700 0.63383600 1.0
O O118 1 0.82446900 0.81678500 0.12674200 1.0
O O119 1 0.85110700 0.80905700 0.64535200 1.0
O O120 1 0.18593500 0.18914000 0.37335000 1.0
O O121 1 0.17630900 0.18506400 0.86464700 1.0
O O122 1 0.19666600 0.68903000 0.37284300 1.0
O O123 1 0.19534100 0.68843400 0.86065900 1.0
O O124 1 0.68930300 0.19924300 0.37388800 1.0
O O125 1 0.67348600 0.18217700 0.85911300 1.0
O O126 1 0.68702400 0.69489100 0.37718300 1.0
O O127 1 0.67652700 0.67484300 0.86681200 1.0
O O128 1 0.48979200 0.00621200 0.24851500 1.0
O O129 1 0.40919200 0.09858800 0.74671400 1.0
O O130 1 0.48112400 0.51382200 0.24957400 1.0
O O131 1 0.41714100 0.57673300 0.73749500 1.0
O O132 1 0.93489300 0.10748700 0.26451800 1.0
O O133 1 0.91188200 0.10859500 0.74884500 1.0
O O134 1 0.98565000 0.50857100 0.24678100 1.0
O O135 1 0.97276400 0.51781800 0.74744400 1.0
O O136 1 0.18933600 0.41653400 0.26522400 1.0
O O137 1 0.17143300 0.39350400 0.74996600 1.0
O O138 1 0.23314500 0.98066200 0.24928300 1.0
O O139 1 0.19722200 0.95463400 0.73584000 1.0
O O140 1 0.74640400 0.50507100 0.24993700 1.0
O O141 1 0.70607900 0.44530200 0.73824500 1.0
O O142 1 0.73562500 0.98672100 0.24761400 1.0
O O143 1 0.69807200 0.95307800 0.73486500 1.0
