K5Na3Ta5Nb3O20
高熵材料 HEAMP-ID: mp-1100247 · 空间群: P1 (#1)
基础信息
化学式
K5Na3Ta5Nb3O20
MP-ID
mp-1100247
元素数
5
位点数
144
密度
5.6417
g/cm³
体积
2,081.41
ų
晶胞参数 a
11.4597
Å
晶胞参数 b
11.4565
Å
晶胞参数 c
17.8438
Å
α 角
108.97
°
β 角
108.89
°
γ 角
90.06
°
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 |
|---|---|---|---|
| 5.57 | 15.8537 | 15.3 | (0,0,1) |
| 11.16 | 7.9269 | 52.3 | (0,0,2) |
| 16.43 | 5.3957 | 6.3 | (0,2,-2) |
| 16.48 | 5.3790 | 6.9 | (0,2,0) |
| 16.78 | 5.2846 | 1.7 | (0,0,3) |
| 21.93 | 4.0530 | 100.0 | (2,-2,0) |
| 21.95 | 4.0490 | 98.6 | (2,2,-2) |
| 22.43 | 3.9634 | 93.4 | (0,0,4) |
| 22.63 | 3.9285 | 1.4 | (2,2,-3) |
| 22.64 | 3.9278 | 1.3 | (2,-2,1) |
| 22.65 | 3.9257 | 1.0 | (2,-2,-1) |
| 22.84 | 3.8936 | 4.0 | (0,2,-4) |
| 22.95 | 3.8748 | 4.5 | (0,2,2) |
| 24.63 | 3.6142 | 6.0 | (2,2,-4) |
| 24.66 | 3.6103 | 5.8 | (2,-2,2) |
| 24.68 | 3.6070 | 5.8 | (2,-2,-2) |
| 24.75 | 3.5975 | 6.5 | (2,2,0) |
| 27.68 | 3.2230 | 1.3 | (2,2,-5) |
| 27.72 | 3.2178 | 2.4 | (2,-2,3) |
| 27.75 | 3.2143 | 1.7 | (2,-2,-3) |
| 27.83 | 3.2052 | 3.0 | (2,2,1) |
| 31.22 | 2.8649 | 83.0 | (4,0,-2) |
| 31.23 | 2.8641 | 71.7 | (0,4,-2) |
| 31.50 | 2.8405 | 66.5 | (2,2,-6) |
能量属性
形成能/原子
-2.63003
eV/atom
能量/原子
-8.13780
eV/atom
凸包距离
0.2041
eV/atom
未修正能量
-7.7561
eV/atom
体积/原子
14.45
ų
c/a 比
1.5571
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
8.3491
μB
磁有序
FiM
磁性位点数
6
磁化强度/体积
0.004010
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
1.2891
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.7172
J/mol·K
Ω 参数
4.5511
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
1.1365
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
1.870
kJ/mol 且负值为放热混合
熵归一化
0.8009
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-1100247
参考引用
The crystal structure and related material properties of K5Na3Ta5Nb3O20 were obtained from the Materials Project database (MP-ID: mp-1100247, 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_K5Na3Ta5Nb3O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.45970388
_cell_length_b 11.45654437
_cell_length_c 17.84375800
_cell_angle_alpha 108.96652547
_cell_angle_beta 108.88618266
_cell_angle_gamma 90.05565513
_symmetry_Int_Tables_number 1
_chemical_formula_structural K5Na3Ta5Nb3O20
_chemical_formula_sum 'K20 Na12 Ta20 Nb12 O80'
_cell_volume 2081.41042573
_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 0.30656800 0.05684200 0.12021800 1.0
K K1 1 0.31039400 0.55788200 0.12058100 1.0
K K2 1 0.80920900 0.05908200 0.12236000 1.0
K K3 1 0.80772400 0.55916000 0.12106100 1.0
K K4 1 0.81523000 0.57294900 0.62763100 1.0
K K5 1 0.18953700 0.94194900 0.38004700 1.0
K K6 1 0.18640500 0.92556300 0.87472700 1.0
K K7 1 0.69204600 0.44329100 0.38192400 1.0
K K8 1 0.68223900 0.42275000 0.87770400 1.0
K K9 1 0.68733700 0.93810600 0.37876100 1.0
K K10 1 0.68910300 0.92449200 0.88079700 1.0
K K11 1 0.06127600 0.31073900 0.12195400 1.0
K K12 1 0.05903500 0.81072400 0.12087200 1.0
K K13 1 0.55939800 0.31363900 0.12237300 1.0
K K14 1 0.55811700 0.80939800 0.12251100 1.0
K K15 1 0.43952400 0.18714900 0.38134200 1.0
K K16 1 0.44266900 0.68918100 0.38127700 1.0
K K17 1 0.44225300 0.70505100 0.88975300 1.0
K K18 1 0.94021800 0.69035800 0.38200600 1.0
K K19 1 0.93478100 0.69303000 0.87301700 1.0
Na Na20 1 0.29885400 0.07618100 0.60667200 1.0
Na Na21 1 0.30133800 0.56734200 0.60125700 1.0
Na Na22 1 0.80233800 0.06676300 0.60226800 1.0
Na Na23 1 0.19578000 0.43346300 0.38327000 1.0
Na Na24 1 0.19466000 0.42735100 0.89226100 1.0
Na Na25 1 0.04907200 0.28381900 0.60604000 1.0
Na Na26 1 0.05811300 0.79868700 0.61273800 1.0
Na Na27 1 0.55284300 0.29185900 0.60923200 1.0
Na Na28 1 0.55204800 0.78759200 0.60842000 1.0
Na Na29 1 0.44118900 0.20962100 0.89518600 1.0
Na Na30 1 0.94202300 0.19346700 0.38170700 1.0
Na Na31 1 0.94602600 0.20947500 0.89804800 1.0
Ta Ta32 1 0.99698600 0.99875000 0.99865800 1.0
Ta Ta33 1 0.00127800 0.00041000 0.50168900 1.0
Ta Ta34 1 0.99742900 0.49740200 0.99762400 1.0
Ta Ta35 1 0.00554200 0.50328800 0.50591900 1.0
Ta Ta36 1 0.49890200 0.00073400 0.00092000 1.0
Ta Ta37 1 0.50215300 0.00188200 0.50422200 1.0
Ta Ta38 1 0.49663500 0.49921100 0.99808900 1.0
Ta Ta39 1 0.50265100 0.49973400 0.50272500 1.0
Ta Ta40 1 0.24712400 0.24640200 0.99830700 1.0
Ta Ta41 1 0.25157000 0.25468800 0.50363500 1.0
Ta Ta42 1 0.24625400 0.74609200 0.99755400 1.0
Ta Ta43 1 0.25379900 0.75246400 0.50287000 1.0
Ta Ta44 1 0.74784900 0.24692700 0.00027000 1.0
Ta Ta45 1 0.75389400 0.25170400 0.50231200 1.0
Ta Ta46 1 0.74872200 0.74646500 0.00005000 1.0
Ta Ta47 1 0.75357100 0.75458000 0.50524900 1.0
Ta Ta48 1 0.12018800 0.11800700 0.25243000 1.0
Ta Ta49 1 0.13111300 0.61618300 0.25103200 1.0
Ta Ta50 1 0.62395400 0.11219300 0.25192500 1.0
Ta Ta51 1 0.87952700 0.38894400 0.25410000 1.0
Nb Nb52 1 0.08750400 0.08856700 0.74701500 1.0
Nb Nb53 1 0.14576200 0.56280600 0.74887200 1.0
Nb Nb54 1 0.58605500 0.07547000 0.74754000 1.0
Nb Nb55 1 0.62272900 0.61816200 0.25167100 1.0
Nb Nb56 1 0.58876300 0.57779000 0.74570800 1.0
Nb Nb57 1 0.37923000 0.37949200 0.25152300 1.0
Nb Nb58 1 0.35123700 0.42704600 0.74727100 1.0
Nb Nb59 1 0.36668000 0.87792300 0.25039700 1.0
Nb Nb60 1 0.37634400 0.92824500 0.74679800 1.0
Nb Nb61 1 0.86409600 0.38862500 0.74795700 1.0
Nb Nb62 1 0.87593500 0.87775400 0.25128200 1.0
Nb Nb63 1 0.87075700 0.93357400 0.74891100 1.0
O O64 1 0.12582200 0.12874700 0.50292200 1.0
O O65 1 0.11713300 0.12049600 0.99151600 1.0
O O66 1 0.12987000 0.62822400 0.50373300 1.0
O O67 1 0.11830900 0.61707500 0.98970100 1.0
O O68 1 0.62777300 0.12683800 0.50416300 1.0
O O69 1 0.61971300 0.12230200 0.99571600 1.0
O O70 1 0.62779000 0.62889300 0.50570300 1.0
O O71 1 0.62073700 0.62023200 0.99561700 1.0
O O72 1 0.12202600 0.37208000 0.99747600 1.0
O O73 1 0.13076500 0.38125300 0.50923500 1.0
O O74 1 0.11880000 0.87141100 0.99396500 1.0
O O75 1 0.13619600 0.88392100 0.51740700 1.0
O O76 1 0.61871800 0.36819800 0.99508400 1.0
O O77 1 0.63260300 0.37856500 0.51246100 1.0
O O78 1 0.62297500 0.87481000 0.00012200 1.0
O O79 1 0.63251000 0.88473000 0.51540200 1.0
O O80 1 0.37588900 0.12937500 0.50463200 1.0
O O81 1 0.36980500 0.11960600 0.98881400 1.0
O O82 1 0.37456000 0.62438700 0.50043800 1.0
O O83 1 0.36743500 0.61874500 0.99324300 1.0
O O84 1 0.87483700 0.12357100 0.49493400 1.0
O O85 1 0.86978600 0.12199200 0.99429400 1.0
O O86 1 0.88252700 0.62920800 0.50671700 1.0
O O87 1 0.87068600 0.61761500 0.99255400 1.0
O O88 1 0.36829000 0.36955900 0.99210000 1.0
O O89 1 0.37900100 0.38087000 0.51028300 1.0
O O90 1 0.37253100 0.87643100 0.99884400 1.0
O O91 1 0.38153900 0.88103000 0.51196000 1.0
O O92 1 0.87192100 0.36988200 0.99872400 1.0
O O93 1 0.88380500 0.37851700 0.50933200 1.0
O O94 1 0.87237700 0.87099700 0.99593300 1.0
O O95 1 0.88134000 0.88223800 0.51211700 1.0
O O96 1 0.05947200 0.06752100 0.12436600 1.0
O O97 1 0.05676700 0.08873500 0.63396500 1.0
O O98 1 0.06345700 0.56780200 0.12613100 1.0
O O99 1 0.08438700 0.57982700 0.63671700 1.0
O O100 1 0.55942700 0.06898200 0.12498300 1.0
O O101 1 0.56099100 0.08922000 0.63832800 1.0
O O102 1 0.55802500 0.56255800 0.12078400 1.0
O O103 1 0.56442500 0.57761800 0.63303000 1.0
O O104 1 0.44000500 0.42983000 0.38043400 1.0
O O105 1 0.43048900 0.43500700 0.86397000 1.0
O O106 1 0.43839300 0.93429300 0.38166400 1.0
O O107 1 0.43827200 0.92624600 0.86064500 1.0
O O108 1 0.94314200 0.43070900 0.37771100 1.0
O O109 1 0.93366400 0.41390400 0.86884000 1.0
O O110 1 0.94390200 0.92833000 0.38087200 1.0
O O111 1 0.92648300 0.93557900 0.86458000 1.0
O O112 1 0.30950200 0.30266300 0.12004900 1.0
O O113 1 0.31501800 0.30943900 0.63303000 1.0
O O114 1 0.30500700 0.80525000 0.12061500 1.0
O O115 1 0.33772400 0.80187800 0.63774900 1.0
O O116 1 0.81249600 0.30743200 0.12638600 1.0
O O117 1 0.82877200 0.29001300 0.62892500 1.0
O O118 1 0.81150000 0.80484400 0.12143200 1.0
O O119 1 0.82482800 0.81358900 0.63598400 1.0
O O120 1 0.18665300 0.20119200 0.37786000 1.0
O O121 1 0.17488000 0.18815500 0.86331200 1.0
O O122 1 0.18790600 0.69766000 0.37783300 1.0
O O123 1 0.19309300 0.68517600 0.86245200 1.0
O O124 1 0.68594900 0.19717900 0.37586000 1.0
O O125 1 0.67576500 0.17619300 0.86458400 1.0
O O126 1 0.69109400 0.69805800 0.38223600 1.0
O O127 1 0.67334800 0.67542700 0.86421300 1.0
O O128 1 0.49513400 0.00888100 0.25065400 1.0
O O129 1 0.41233400 0.10167900 0.74882900 1.0
O O130 1 0.50129400 0.49850300 0.25166300 1.0
O O131 1 0.41458700 0.58441000 0.73725800 1.0
O O132 1 0.99377000 0.01706200 0.25461900 1.0
O O133 1 0.91470200 0.10339400 0.74911300 1.0
O O134 1 0.00009100 0.50570100 0.25295500 1.0
O O135 1 0.97973400 0.51157700 0.74922100 1.0
O O136 1 0.25098400 0.50629100 0.25320500 1.0
O O137 1 0.17607500 0.39031000 0.74793900 1.0
O O138 1 0.24830600 0.01371600 0.25171700 1.0
O O139 1 0.20201600 0.95738500 0.73692300 1.0
O O140 1 0.75105300 0.49353700 0.25265300 1.0
O O141 1 0.70207700 0.44287500 0.73761900 1.0
O O142 1 0.75276900 0.01112800 0.25279300 1.0
O O143 1 0.68258900 0.93297500 0.73562000 1.0
