K5Na3Nb7WO20
高熵材料 HEAMP-ID: mp-1076894 · 空间群: P1 (#1)
基础信息
化学式
K5Na3Nb7WO20
MP-ID
mp-1076894
元素数
5
位点数
144
密度
4.4036
g/cm³
体积
2,139.82
ų
晶胞参数 a
11.5820
Å
晶胞参数 b
11.7624
Å
晶胞参数 c
17.7592
Å
α 角
109.49
°
β 角
109.01
°
γ 角
90.10
°
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 |
|---|---|---|---|
| 5.63 | 15.7071 | 29.9 | (0,0,1) |
| 8.02 | 11.0277 | 1.6 | (0,1,-1) |
| 8.04 | 11.0034 | 1.1 | (0,1,0) |
| 8.14 | 10.8678 | 1.3 | (1,0,-1) |
| 8.14 | 10.8661 | 2.0 | (1,0,0) |
| 10.71 | 8.2599 | 2.8 | (1,-1,0) |
| 11.27 | 7.8536 | 34.1 | (0,0,2) |
| 11.29 | 7.8343 | 1.8 | (0,1,-2) |
| 12.10 | 7.3173 | 1.2 | (1,-1,1) |
| 12.12 | 7.3041 | 1.5 | (1,-1,-1) |
| 15.30 | 5.7910 | 1.2 | (2,0,-1) |
| 15.59 | 5.6853 | 1.3 | (1,-1,-2) |
| 16.07 | 5.5139 | 12.3 | (0,2,-2) |
| 16.11 | 5.5017 | 27.9 | (0,2,0) |
| 16.32 | 5.4330 | 1.0 | (2,0,0) |
| 16.93 | 5.2357 | 3.2 | (0,0,3) |
| 17.16 | 5.1661 | 1.2 | (1,2,-1) |
| 17.28 | 5.1303 | 1.8 | (2,-1,0) |
| 18.89 | 4.6969 | 1.4 | (1,-2,2) |
| 21.52 | 4.1300 | 86.0 | (2,-2,0) |
| 21.55 | 4.1228 | 84.4 | (2,2,-2) |
| 22.19 | 4.0056 | 1.0 | (2,1,-4) |
| 22.27 | 3.9921 | 1.2 | (2,-2,-1) |
| 22.28 | 3.9902 | 1.2 | (2,2,-3) |
能量属性
形成能/原子
-2.45516
eV/atom
能量/原子
-7.79706
eV/atom
凸包距离
0.2243
eV/atom
未修正能量
-7.2921
eV/atom
体积/原子
14.86
ų
c/a 比
1.5333
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
11.2478
μB
磁有序
FiM
磁性位点数
12
磁化强度/体积
0.005260
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
4.1063
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
55.388%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.1162
越小混合越稳定
VEC
3.583
价电子浓度，影响相稳定性
混合焓 ΔH_mix
1.850
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-1076894
参考引用
The crystal structure and related material properties of K5Na3Nb7WO20 were obtained from the Materials Project database (MP-ID: mp-1076894, 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_K5Na3Nb7WO20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.58199277
_cell_length_b 11.76244108
_cell_length_c 17.75916594
_cell_angle_alpha 109.48595502
_cell_angle_beta 109.00937837
_cell_angle_gamma 90.09969160
_symmetry_Int_Tables_number 1
_chemical_formula_structural K5Na3Nb7WO20
_chemical_formula_sum 'K20 Na12 Nb28 W4 O80'
_cell_volume 2139.81527203
_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 0.30592000 0.06100900 0.11329600 1.0
K K1 1 0.30470400 0.56472500 0.10816800 1.0
K K2 1 0.79762900 0.06012400 0.10455500 1.0
K K3 1 0.81230100 0.55887800 0.11687900 1.0
K K4 1 0.81354200 0.57449500 0.62219800 1.0
K K5 1 0.20486400 0.93510600 0.39619700 1.0
K K6 1 0.19611100 0.93143300 0.88052000 1.0
K K7 1 0.69813200 0.44272500 0.38922300 1.0
K K8 1 0.68769800 0.42509400 0.88278400 1.0
K K9 1 0.69200000 0.93137300 0.38214600 1.0
K K10 1 0.69085200 0.92190300 0.87680500 1.0
K K11 1 0.04767500 0.29240700 0.10719800 1.0
K K12 1 0.05994500 0.78990700 0.10581500 1.0
K K13 1 0.55629700 0.30569600 0.11450800 1.0
K K14 1 0.55980700 0.80284500 0.11895900 1.0
K K15 1 0.44336900 0.20052900 0.38702700 1.0
K K16 1 0.45387100 0.71276600 0.39459000 1.0
K K17 1 0.44749600 0.70732200 0.89026500 1.0
K K18 1 0.94888300 0.69403100 0.38514600 1.0
K K19 1 0.94150400 0.69728100 0.87912300 1.0
Na Na20 1 0.29851900 0.07821300 0.60452600 1.0
Na Na21 1 0.30362200 0.57187100 0.60418800 1.0
Na Na22 1 0.80293600 0.06816500 0.59887000 1.0
Na Na23 1 0.20399200 0.43843700 0.40621300 1.0
Na Na24 1 0.19567300 0.43331000 0.89773000 1.0
Na Na25 1 0.04617100 0.27909100 0.60525900 1.0
Na Na26 1 0.06111600 0.79374500 0.60930800 1.0
Na Na27 1 0.55131300 0.28422500 0.60086000 1.0
Na Na28 1 0.55524900 0.78967200 0.60820200 1.0
Na Na29 1 0.44332800 0.21436400 0.89689200 1.0
Na Na30 1 0.95571600 0.22104500 0.40729800 1.0
Na Na31 1 0.94538800 0.21644600 0.89769000 1.0
Nb Nb32 1 0.00642500 0.00036400 0.50205200 1.0
Nb Nb33 1 0.00935900 0.50331800 0.50528800 1.0
Nb Nb34 1 0.50913800 0.00398700 0.50648800 1.0
Nb Nb35 1 0.50025200 0.50042700 0.99775300 1.0
Nb Nb36 1 0.50732500 0.50281600 0.50392100 1.0
Nb Nb37 1 0.24849600 0.24755700 0.99717200 1.0
Nb Nb38 1 0.25665500 0.25500500 0.50469900 1.0
Nb Nb39 1 0.26049600 0.75239800 0.50532300 1.0
Nb Nb40 1 0.74606000 0.24424900 0.99525000 1.0
Nb Nb41 1 0.75736400 0.25140400 0.50239300 1.0
Nb Nb42 1 0.75155700 0.74365100 0.99661500 1.0
Nb Nb43 1 0.76027200 0.75227300 0.50410600 1.0
Nb Nb44 1 0.09391600 0.08245200 0.25339400 1.0
Nb Nb45 1 0.08468900 0.08585700 0.74588400 1.0
Nb Nb46 1 0.14715000 0.57370900 0.25467400 1.0
Nb Nb47 1 0.13740200 0.56677000 0.74896600 1.0
Nb Nb48 1 0.62668600 0.10404900 0.25143100 1.0
Nb Nb49 1 0.58176900 0.08126900 0.74506800 1.0
Nb Nb50 1 0.60641300 0.59799300 0.25132500 1.0
Nb Nb51 1 0.59255600 0.56660600 0.74418200 1.0
Nb Nb52 1 0.34421800 0.41904900 0.25409700 1.0
Nb Nb53 1 0.34069400 0.42487700 0.74650200 1.0
Nb Nb54 1 0.35889100 0.90701200 0.25095600 1.0
Nb Nb55 1 0.37245600 0.92804100 0.74484800 1.0
Nb Nb56 1 0.87223200 0.39771300 0.25210500 1.0
Nb Nb57 1 0.85880200 0.39594400 0.74625800 1.0
Nb Nb58 1 0.89482900 0.93012200 0.25365200 1.0
Nb Nb59 1 0.87500500 0.93728600 0.74767700 1.0
W W60 1 0.99861300 0.99605700 0.99548800 1.0
W W61 1 0.00077600 0.49525400 0.99748800 1.0
W W62 1 0.50000600 0.99892000 0.99591900 1.0
W W63 1 0.25091700 0.74684500 0.99515900 1.0
O O64 1 0.12609300 0.12582800 0.49979200 1.0
O O65 1 0.12135900 0.12189500 0.99440000 1.0
O O66 1 0.13385200 0.62248700 0.49941100 1.0
O O67 1 0.12370200 0.61365700 0.98071400 1.0
O O68 1 0.63027500 0.12722800 0.50135500 1.0
O O69 1 0.62251500 0.12648000 0.98924300 1.0
O O70 1 0.63229100 0.63073000 0.50492800 1.0
O O71 1 0.62745600 0.62131400 0.99999100 1.0
O O72 1 0.12772300 0.36420500 0.99607300 1.0
O O73 1 0.13538000 0.37945600 0.50833400 1.0
O O74 1 0.12450500 0.87420200 0.99807600 1.0
O O75 1 0.13963100 0.88087600 0.51508100 1.0
O O76 1 0.61929500 0.37130900 0.99635400 1.0
O O77 1 0.63526200 0.38068200 0.51255900 1.0
O O78 1 0.63568700 0.86755900 0.00340200 1.0
O O79 1 0.63931300 0.88879300 0.51653500 1.0
O O80 1 0.37729200 0.12878900 0.50205500 1.0
O O81 1 0.36791600 0.12884000 0.99167900 1.0
O O82 1 0.38053800 0.62215300 0.49954400 1.0
O O83 1 0.37616400 0.61833200 0.99327100 1.0
O O84 1 0.87614800 0.12139600 0.48927100 1.0
O O85 1 0.86924200 0.11710100 0.98776400 1.0
O O86 1 0.88580200 0.62829900 0.50325000 1.0
O O87 1 0.86881500 0.62401400 0.99463400 1.0
O O88 1 0.37092800 0.37128700 0.99539100 1.0
O O89 1 0.38113500 0.37939400 0.50796400 1.0
O O90 1 0.37752500 0.87415700 0.00552900 1.0
O O91 1 0.38962400 0.88220500 0.51542100 1.0
O O92 1 0.86947900 0.36540700 0.99962300 1.0
O O93 1 0.89127700 0.38050500 0.51464000 1.0
O O94 1 0.87458700 0.87028400 0.99641000 1.0
O O95 1 0.88496200 0.87904200 0.50609700 1.0
O O96 1 0.05905300 0.07181000 0.13760200 1.0
O O97 1 0.05572000 0.08955600 0.63326200 1.0
O O98 1 0.08730500 0.57572200 0.14111200 1.0
O O99 1 0.09463400 0.59312200 0.64331800 1.0
O O100 1 0.56951200 0.08630000 0.13371500 1.0
O O101 1 0.56590400 0.10269300 0.64023200 1.0
O O102 1 0.56155400 0.56258400 0.12841200 1.0
O O103 1 0.56927300 0.58237500 0.63638500 1.0
O O104 1 0.44225900 0.42440400 0.36782000 1.0
O O105 1 0.43140700 0.43228700 0.85970400 1.0
O O106 1 0.43794100 0.93396500 0.37488100 1.0
O O107 1 0.43631700 0.91543700 0.85295300 1.0
O O108 1 0.93858000 0.41924800 0.37345200 1.0
O O109 1 0.92407200 0.39985900 0.85969400 1.0
O O110 1 0.95455100 0.90995000 0.36172400 1.0
O O111 1 0.93762700 0.91782900 0.85448500 1.0
O O112 1 0.31120800 0.31469100 0.13612000 1.0
O O113 1 0.32011100 0.30529900 0.63562700 1.0
O O114 1 0.31188700 0.80992500 0.13283200 1.0
O O115 1 0.34103400 0.79371900 0.64130400 1.0
O O116 1 0.81260500 0.30167700 0.12940700 1.0
O O117 1 0.83430000 0.28361800 0.63396800 1.0
O O118 1 0.84154100 0.80971700 0.14219000 1.0
O O119 1 0.84813700 0.80810500 0.64435800 1.0
O O120 1 0.18571000 0.19602500 0.36652600 1.0
O O121 1 0.17533900 0.18506700 0.86064400 1.0
O O122 1 0.20037100 0.69388700 0.36866500 1.0
O O123 1 0.19650500 0.69182300 0.85550700 1.0
O O124 1 0.68818400 0.20678100 0.37201800 1.0
O O125 1 0.67309000 0.18420000 0.85810900 1.0
O O126 1 0.68775700 0.69112900 0.37538900 1.0
O O127 1 0.67512200 0.67199600 0.86212700 1.0
O O128 1 0.48293200 0.02412200 0.25408400 1.0
O O129 1 0.40979600 0.09666700 0.74696500 1.0
O O130 1 0.44751300 0.55470200 0.25283300 1.0
O O131 1 0.42036300 0.57179600 0.73707700 1.0
O O132 1 0.92946600 0.10570700 0.26427700 1.0
O O133 1 0.91194200 0.10373300 0.74754200 1.0
O O134 1 0.98253300 0.52087400 0.25263900 1.0
O O135 1 0.96858300 0.52117400 0.74776800 1.0
O O136 1 0.18123200 0.40957400 0.26554600 1.0
O O137 1 0.16867500 0.39617600 0.74765200 1.0
O O138 1 0.19625000 0.94447400 0.25387500 1.0
O O139 1 0.19721400 0.95617700 0.73347400 1.0
O O140 1 0.73710000 0.49029900 0.25369600 1.0
O O141 1 0.68681700 0.42561500 0.73307900 1.0
O O142 1 0.73145000 0.97895600 0.25393300 1.0
O O143 1 0.69871400 0.95574300 0.73465500 1.0
