K3Nb6VO19
高熵材料 HEAMP-ID: mp-561406 · 空间群: P-62m (#189)
基础信息
化学式
K3Nb6VO19
MP-ID
mp-561406
元素数
4
位点数
116
密度
3.8405
g/cm³
体积
1,780.80
ų
晶胞参数 a
9.2054
Å
晶胞参数 b
9.2054
Å
晶胞参数 c
24.2661
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P-62m
点群
-6m2
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
Yes
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 |
|---|---|---|---|
| 3.64 | 24.2661 | 100.0 | (0,0,0,1) |
| 7.29 | 12.1330 | 6.9 | (0,0,0,2) |
| 10.94 | 8.0887 | 37.1 | (0,0,0,3) |
| 11.10 | 7.9721 | 66.4 | (1,0,-1,0) |
| 11.68 | 7.5739 | 2.3 | (1,0,-1,1) |
| 14.60 | 6.0665 | 38.3 | (0,0,0,4) |
| 18.28 | 4.8532 | 1.1 | (0,0,0,5) |
| 19.28 | 4.6027 | 17.0 | (2,-1,-1,0) |
| 19.63 | 4.5221 | 5.6 | (2,-1,-1,1) |
| 20.64 | 4.3035 | 31.3 | (2,-1,-1,2) |
| 21.98 | 4.0444 | 5.8 | (0,0,0,6) |
| 22.22 | 4.0004 | 24.7 | (2,-1,-1,3) |
| 22.30 | 3.9861 | 10.0 | (2,0,-2,0) |
| 22.30 | 3.9861 | 5.0 | (2,-2,0,0) |
| 22.61 | 3.9333 | 5.1 | (2,0,-2,1) |
| 23.49 | 3.7869 | 4.7 | (2,0,-2,2) |
| 24.27 | 3.6668 | 30.8 | (2,-1,-1,4) |
| 24.68 | 3.6068 | 1.8 | (1,0,-1,6) |
| 24.90 | 3.5755 | 14.0 | (2,0,-2,3) |
| 25.70 | 3.4666 | 3.4 | (0,0,0,7) |
| 26.69 | 3.3397 | 14.6 | (2,-1,-1,5) |
| 26.76 | 3.3313 | 30.1 | (2,0,-2,4) |
| 26.76 | 3.3313 | 15.1 | (2,-2,0,4) |
| 28.99 | 3.0803 | 5.4 | (2,0,-2,5) |
能量属性
形成能/原子
-2.89076
eV/atom
能量/原子
-8.65273
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-12.8333
eV/atom
体积/原子
15.35
ų
c/a 比
2.6361
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
No
总磁矩
0.0000
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
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 · 0.655
元素家族
Metalloid-Nonmetal
溶质分数
0.345
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
0.9538
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.9301
J/mol·K
Ω 参数
198.6780
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
56.583%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0068
越小混合越稳定
VEC
3.931
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-0.029
kJ/mol 且负值为放热混合
熵归一化
0.6880
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-561406
参考引用
The crystal structure and related material properties of K3Nb6VO19 were obtained from the Materials Project database (MP-ID: mp-561406, 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_K3Nb6VO19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.20540554
_cell_length_b 9.20540554
_cell_length_c 24.26608408
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999844
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Nb6VO19
_chemical_formula_sum 'K12 Nb24 V4 O76'
_cell_volume 1780.80427147
_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 0.59485071 0.59485071 0.74058862 1.0
K K1 1 0.40514929 0.00000000 0.74058862 1.0
K K2 1 0.41714576 0.41714576 0.50000000 1.0
K K3 1 0.00000000 0.40514929 0.74058862 1.0
K K4 1 0.00000000 0.40514929 0.25941138 1.0
K K5 1 0.40326329 0.40326329 -0.00000000 1.0
K K6 1 1.00000000 0.59673671 -0.00000000 1.0
K K7 1 0.59673671 1.00000000 -0.00000000 1.0
K K8 1 0.58285424 1.00000000 0.50000000 1.0
K K9 1 1.00000000 0.58285424 0.50000000 1.0
K K10 1 0.40514929 0.00000000 0.25941138 1.0
K K11 1 0.59485071 0.59485071 0.25941138 1.0
Nb Nb12 1 1.00000000 0.75698426 0.82511675 1.0
Nb Nb13 1 0.00000000 0.23297266 0.42176343 1.0
Nb Nb14 1 0.00000000 0.23297266 0.57823657 1.0
Nb Nb15 1 1.00000000 0.75698426 0.17488325 1.0
Nb Nb16 1 0.25266023 0.00000000 0.07783624 1.0
Nb Nb17 1 0.00000000 -0.00000000 0.30193192 1.0
Nb Nb18 1 0.33333300 0.66666700 0.13117819 1.0
Nb Nb19 1 0.00000000 -0.00000000 0.69806808 1.0
Nb Nb20 1 0.66666700 0.33333300 0.86882181 1.0
Nb Nb21 1 0.74733977 0.74733977 0.92216376 1.0
Nb Nb22 1 0.33333300 0.66666700 0.86882181 1.0
Nb Nb23 1 0.76702734 0.76702734 0.57823657 1.0
Nb Nb24 1 0.66666700 0.33333300 0.13117819 1.0
Nb Nb25 1 0.00000000 0.25266023 0.07783624 1.0
Nb Nb26 1 0.23297266 0.00000000 0.57823657 1.0
Nb Nb27 1 0.23297266 0.00000000 0.42176343 1.0
Nb Nb28 1 0.00000000 0.25266023 0.92216376 1.0
Nb Nb29 1 0.75698426 1.00000000 0.82511675 1.0
Nb Nb30 1 0.24301574 0.24301574 0.82511675 1.0
Nb Nb31 1 0.75698426 1.00000000 0.17488325 1.0
Nb Nb32 1 0.76702734 0.76702734 0.42176343 1.0
Nb Nb33 1 0.24301574 0.24301574 0.17488325 1.0
Nb Nb34 1 0.74733977 0.74733977 0.07783624 1.0
Nb Nb35 1 0.25266023 0.00000000 0.92216376 1.0
V V36 1 0.66666700 0.33333300 0.61853145 1.0
V V37 1 0.66666700 0.33333300 0.38146855 1.0
V V38 1 0.33333300 0.66666700 0.38146855 1.0
V V39 1 0.33333300 0.66666700 0.61853145 1.0
O O40 1 1.00000000 0.82260001 0.24699745 1.0
O O41 1 0.21153303 0.00000000 0.83822223 1.0
O O42 1 0.17623821 0.17623821 0.56648902 1.0
O O43 1 0.31696363 0.48272213 0.82361972 1.0
O O44 1 0.68806481 0.51717872 0.92113010 1.0
O O45 1 0.17475260 0.47760839 0.59220870 1.0
O O46 1 0.00000000 0.21153303 0.83822223 1.0
O O47 1 0.48282128 0.17088609 0.07886990 1.0
O O48 1 0.48282128 0.17088609 0.92113010 1.0
O O49 1 0.48272213 0.31696363 0.82361972 1.0
O O50 1 0.17475260 0.47760839 0.40779130 1.0
O O51 1 1.00000000 0.20559139 -0.00000000 1.0
O O52 1 0.52239161 0.69714421 0.40779130 1.0
O O53 1 0.28835001 0.00000000 0.50000000 1.0
O O54 1 0.80348505 1.00000000 0.09065439 1.0
O O55 1 0.21153303 0.00000000 0.16177777 1.0
O O56 1 0.71164999 0.71164999 0.50000000 1.0
O O57 1 0.51727787 0.83424150 0.17638028 1.0
O O58 1 0.82260001 1.00000000 0.24699745 1.0
O O59 1 0.33333300 0.66666700 0.31338938 1.0
O O60 1 0.52239161 0.69714421 0.59220870 1.0
O O61 1 0.19651495 0.19651495 0.09065439 1.0
O O62 1 1.00000000 0.80348505 0.90934561 1.0
O O63 1 0.83424150 0.51727787 0.82361972 1.0
O O64 1 0.17974184 0.00000000 0.34134128 1.0
O O65 1 0.78846697 0.78846697 0.16177777 1.0
O O66 1 0.30285579 0.82524740 0.40779130 1.0
O O67 1 0.82524740 0.30285579 0.59220870 1.0
O O68 1 0.17088609 0.48282128 0.07886990 1.0
O O69 1 1.00000000 0.80348505 0.09065439 1.0
O O70 1 0.00000000 0.17974184 0.65865872 1.0
O O71 1 0.68303637 0.16575850 0.82361972 1.0
O O72 1 0.66666700 0.33333300 0.68661062 1.0
O O73 1 0.17623821 0.17623821 0.43351098 1.0
O O74 1 0.80348505 1.00000000 0.90934561 1.0
O O75 1 0.30285579 0.82524740 0.59220870 1.0
O O76 1 0.33333300 0.66666700 0.68661062 1.0
O O77 1 1.00000000 0.82260001 0.75300255 1.0
O O78 1 0.51717872 0.68806481 0.07886990 1.0
O O79 1 0.17739999 0.17739999 0.24699745 1.0
O O80 1 0.16575850 0.68303637 0.17638028 1.0
O O81 1 0.68806481 0.51717872 0.07886990 1.0
O O82 1 0.82911391 0.31193519 0.92113010 1.0
O O83 1 0.16575850 0.68303637 0.82361972 1.0
O O84 1 1.00000000 0.82376179 0.56648902 1.0
O O85 1 0.79440861 0.79440861 -0.00000000 1.0
O O86 1 0.82524740 0.30285579 0.40779130 1.0
O O87 1 0.83424150 0.51727787 0.17638028 1.0
O O88 1 0.51727787 0.83424150 0.82361972 1.0
O O89 1 0.82376179 1.00000000 0.43351098 1.0
O O90 1 0.00000000 0.17974184 0.34134128 1.0
O O91 1 0.00000000 0.21153303 0.16177777 1.0
O O92 1 0.31193519 0.82911391 0.92113010 1.0
O O93 1 0.47760839 0.17475260 0.40779130 1.0
O O94 1 0.47760839 0.17475260 0.59220870 1.0
O O95 1 0.82911391 0.31193519 0.07886990 1.0
O O96 1 0.68303637 0.16575850 0.17638028 1.0
O O97 1 0.82260001 1.00000000 0.75300255 1.0
O O98 1 0.20559139 1.00000000 -0.00000000 1.0
O O99 1 0.66666700 0.33333300 0.31338938 1.0
O O100 1 0.48272213 0.31696363 0.17638028 1.0
O O101 1 0.51717872 0.68806481 0.92113010 1.0
O O102 1 0.17974184 0.00000000 0.65865872 1.0
O O103 1 0.31696363 0.48272213 0.17638028 1.0
O O104 1 0.82376179 1.00000000 0.56648902 1.0
O O105 1 0.17088609 0.48282128 0.92113010 1.0
O O106 1 0.00000000 0.28835001 0.50000000 1.0
O O107 1 1.00000000 0.82376179 0.43351098 1.0
O O108 1 0.31193519 0.82911391 0.07886990 1.0
O O109 1 0.69714421 0.52239161 0.40779130 1.0
O O110 1 0.17739999 0.17739999 0.75300255 1.0
O O111 1 0.82025816 0.82025816 0.34134128 1.0
O O112 1 0.78846697 0.78846697 0.83822223 1.0
O O113 1 0.82025816 0.82025816 0.65865872 1.0
O O114 1 0.69714421 0.52239161 0.59220870 1.0
O O115 1 0.19651495 0.19651495 0.90934561 1.0
