基础信息
化学式
K(WO3)9
MP-ID
mp-685441
元素数
3
位点数
148
密度
6.2331
g/cm³
体积
2,265.14
ų
晶胞参数 a
7.5098
Å
晶胞参数 b
7.5098
Å
晶胞参数 c
46.3774
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
No
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 |
|---|---|---|---|
| 1.90 | 46.3774 | 2.2 | (0,0,0,1) |
| 13.62 | 6.5037 | 21.4 | (1,-1,0,0) |
| 13.62 | 6.5037 | 42.8 | (1,0,-1,0) |
| 23.01 | 3.8648 | 54.5 | (0,0,0,12) |
| 23.70 | 3.7549 | 17.3 | (2,-1,-1,0) |
| 26.83 | 3.3224 | 24.1 | (1,0,-1,12) |
| 27.43 | 3.2518 | 100.0 | (2,0,-2,0) |
| 33.27 | 2.6931 | 8.9 | (2,-1,-1,12) |
| 33.27 | 2.6931 | 4.5 | (1,1,-2,12) |
| 36.10 | 2.4882 | 19.6 | (2,-2,0,12) |
| 36.10 | 2.4882 | 39.2 | (2,0,-2,12) |
| 36.55 | 2.4582 | 4.6 | (3,-1,-2,0) |
| 41.66 | 2.1679 | 1.8 | (3,-3,0,0) |
| 41.66 | 2.1679 | 3.5 | (3,0,-3,0) |
| 43.64 | 2.0742 | 3.7 | (3,-1,-2,12) |
| 43.64 | 2.0742 | 1.8 | (2,1,-3,12) |
| 47.02 | 1.9324 | 11.5 | (0,0,0,24) |
| 48.13 | 1.8908 | 6.5 | (3,0,-3,12) |
| 48.49 | 1.8775 | 25.4 | (4,-2,-2,0) |
| 49.19 | 1.8524 | 4.9 | (1,0,-1,24) |
| 50.60 | 1.8038 | 1.8 | (4,-3,-1,0) |
| 50.60 | 1.8038 | 3.5 | (4,-1,-3,0) |
| 53.32 | 1.7182 | 3.8 | (2,-1,-1,24) |
| 54.32 | 1.6887 | 24.4 | (4,-2,-2,12) |
能量属性
形成能/原子
-2.20634
eV/atom
能量/原子
-8.99957
eV/atom
凸包距离
0.0102
eV/atom
未修正能量
-7.4187
eV/atom
体积/原子
15.31
ų
c/a 比
6.1756
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
0.0099
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 · 0.730
元素家族
Metalloid-Nonmetal
溶质分数
0.270
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
0.6714
高熵判据（>1.0 视为高熵）
混合熵 ΔS
5.5819
J/mol·K
Ω 参数
0.0000
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
48.709%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.5983
越小混合越稳定
VEC
4.405
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.000
kJ/mol 且负值为放热混合
熵归一化
0.6111
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-685441
参考引用
The crystal structure and related material properties of K(WO3)9 were obtained from the Materials Project database (MP-ID: mp-685441, 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_K(WO3)9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50981289
_cell_length_b 7.50981289
_cell_length_c 46.37742800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000786
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(WO3)9
_chemical_formula_sum 'K4 W36 O108'
_cell_volume 2265.14230079
_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 0.00000000 0.00000000 0.29089600 1.0
K K1 1 0.00000000 0.00000000 0.45369000 1.0
K K2 1 0.00000000 0.00000000 0.70910400 1.0
K K3 1 0.00000000 0.00000000 0.54631000 1.0
W W4 1 0.00000000 0.50911400 0.83394600 1.0
W W5 1 0.00000000 0.51082600 0.00000000 1.0
W W6 1 0.00000000 0.50911400 0.16605400 1.0
W W7 1 0.00000000 0.50222900 0.33304000 1.0
W W8 1 0.00000000 0.49920100 0.50000000 1.0
W W9 1 0.00000000 0.50222900 0.66696000 1.0
W W10 1 0.49088600 0.49088600 0.83394600 1.0
W W11 1 0.48917400 0.48917400 0.00000000 1.0
W W12 1 0.49088600 0.49088600 0.16605400 1.0
W W13 1 0.49777100 0.49777100 0.33304000 1.0
W W14 1 0.50079900 0.50079900 0.50000000 1.0
W W15 1 0.49777100 0.49777100 0.66696000 1.0
W W16 1 0.50400500 0.50400500 0.75060700 1.0
W W17 1 0.51047200 0.51047200 0.91697200 1.0
W W18 1 0.51047200 0.51047200 0.08302800 1.0
W W19 1 0.50400500 0.50400500 0.24939300 1.0
W W20 1 0.50098100 0.50098100 0.41634500 1.0
W W21 1 0.50098100 0.50098100 0.58365500 1.0
W W22 1 0.49599500 0.00000000 0.75060700 1.0
W W23 1 0.48952800 0.00000000 0.91697200 1.0
W W24 1 0.48952800 0.00000000 0.08302800 1.0
W W25 1 0.49599500 0.00000000 0.24939300 1.0
W W26 1 0.49901900 0.00000000 0.41634500 1.0
W W27 1 0.49901900 0.00000000 0.58365500 1.0
W W28 1 0.50911400 0.00000000 0.83394600 1.0
W W29 1 0.51082600 0.00000000 0.00000000 1.0
W W30 1 0.50911400 0.00000000 0.16605400 1.0
W W31 1 0.50222900 0.00000000 0.33304000 1.0
W W32 1 0.49920100 0.00000000 0.50000000 1.0
W W33 1 0.50222900 0.00000000 0.66696000 1.0
W W34 1 0.00000000 0.49599500 0.75060700 1.0
W W35 1 0.00000000 0.48952800 0.91697200 1.0
W W36 1 0.00000000 0.48952800 0.08302800 1.0
W W37 1 0.00000000 0.49599500 0.24939300 1.0
W W38 1 0.00000000 0.49901900 0.41634500 1.0
W W39 1 0.00000000 0.49901900 0.58365500 1.0
O O40 1 0.00000000 0.49988600 0.79117000 1.0
O O41 1 0.00000000 0.49976400 0.95830800 1.0
O O42 1 0.00000000 0.50083400 0.12519400 1.0
O O43 1 0.00000000 0.50049400 0.29184000 1.0
O O44 1 0.00000000 0.49940400 0.45852500 1.0
O O45 1 0.00000000 0.49976400 0.62486900 1.0
O O46 1 0.21102000 0.78766700 0.74988800 1.0
O O47 1 0.21172800 0.78495900 0.91714900 1.0
O O48 1 0.21172800 0.78495900 0.08285100 1.0
O O49 1 0.21102000 0.78766700 0.25011200 1.0
O O50 1 0.21129700 0.78831700 0.41782000 1.0
O O51 1 0.21129700 0.78831700 0.58218000 1.0
O O52 1 0.21503800 0.78817600 0.83233900 1.0
O O53 1 0.21503400 0.78840000 0.00000000 1.0
O O54 1 0.21503800 0.78817600 0.16766100 1.0
O O55 1 0.21222100 0.78860300 0.33245400 1.0
O O56 1 0.20972200 0.78938700 0.50000000 1.0
O O57 1 0.21222100 0.78860300 0.66754600 1.0
O O58 1 0.21182400 0.42686300 0.83233900 1.0
O O59 1 0.21160000 0.42663400 0.00000000 1.0
O O60 1 0.21182400 0.42686300 0.16766100 1.0
O O61 1 0.21139700 0.42361800 0.33245400 1.0
O O62 1 0.21061300 0.42033500 0.50000000 1.0
O O63 1 0.21139700 0.42361800 0.66754600 1.0
O O64 1 0.49988600 0.00000000 0.79117000 1.0
O O65 1 0.49976400 0.00000000 0.95830800 1.0
O O66 1 0.50083400 0.00000000 0.12519400 1.0
O O67 1 0.50049400 0.00000000 0.29184000 1.0
O O68 1 0.49940400 0.00000000 0.45852500 1.0
O O69 1 0.49976400 0.00000000 0.62486900 1.0
O O70 1 0.21233300 0.42335300 0.74988800 1.0
O O71 1 0.21504100 0.42676900 0.91714900 1.0
O O72 1 0.21504100 0.42676900 0.08285100 1.0
O O73 1 0.21233300 0.42335300 0.25011200 1.0
O O74 1 0.21168300 0.42298000 0.41782000 1.0
O O75 1 0.21168300 0.42298000 0.58218000 1.0
O O76 1 0.57664700 0.78898000 0.74988800 1.0
O O77 1 0.57323100 0.78827200 0.91714900 1.0
O O78 1 0.57323100 0.78827200 0.08285100 1.0
O O79 1 0.57664700 0.78898000 0.25011200 1.0
O O80 1 0.57702000 0.78870300 0.41782000 1.0
O O81 1 0.57702000 0.78870300 0.58218000 1.0
O O82 1 0.57313700 0.78496200 0.83233900 1.0
O O83 1 0.57336600 0.78496600 0.00000000 1.0
O O84 1 0.57638200 0.78777900 0.33245400 1.0
O O85 1 0.57313700 0.78496200 0.16766100 1.0
O O86 1 0.57966500 0.79027800 0.50000000 1.0
O O87 1 0.57638200 0.78777900 0.66754600 1.0
O O88 1 0.50011400 0.50011400 0.79117000 1.0
O O89 1 0.50023600 0.50023600 0.95830800 1.0
O O90 1 0.49916600 0.49916600 0.12519400 1.0
O O91 1 0.49950600 0.49950600 0.29184000 1.0
O O92 1 0.50059600 0.50059600 0.45852500 1.0
O O93 1 0.50023600 0.50023600 0.62486900 1.0
O O94 1 0.49916600 0.49916600 0.87480600 1.0
O O95 1 0.50023600 0.50023600 0.04169200 1.0
O O96 1 0.50011400 0.50011400 0.20883000 1.0
O O97 1 0.50023600 0.50023600 0.37513100 1.0
O O98 1 0.50059600 0.50059600 0.54147500 1.0
O O99 1 0.49950600 0.49950600 0.70816000 1.0
O O100 1 0.42676900 0.21504100 0.91714900 1.0
O O101 1 0.42676900 0.21504100 0.08285100 1.0
O O102 1 0.42335300 0.21233300 0.25011200 1.0
O O103 1 0.42298000 0.21168300 0.41782000 1.0
O O104 1 0.42298000 0.21168300 0.58218000 1.0
O O105 1 0.42335300 0.21233300 0.74988800 1.0
O O106 1 0.42686300 0.21182400 0.83233900 1.0
O O107 1 0.42663400 0.21160000 0.00000000 1.0
O O108 1 0.42686300 0.21182400 0.16766100 1.0
O O109 1 0.42361800 0.21139700 0.33245400 1.0
O O110 1 0.42033500 0.21061300 0.50000000 1.0
O O111 1 0.42361800 0.21139700 0.66754600 1.0
O O112 1 0.78496200 0.57313700 0.83233900 1.0
O O113 1 0.78496600 0.57336600 0.00000000 1.0
O O114 1 0.78496200 0.57313700 0.16766100 1.0
O O115 1 0.78777900 0.57638200 0.33245400 1.0
O O116 1 0.79027800 0.57966500 0.50000000 1.0
O O117 1 0.78777900 0.57638200 0.66754600 1.0
O O118 1 0.50083400 0.00000000 0.87480600 1.0
O O119 1 0.49976400 0.00000000 0.04169200 1.0
O O120 1 0.49988600 0.00000000 0.20883000 1.0
O O121 1 0.49976400 0.00000000 0.37513100 1.0
O O122 1 0.49940400 0.00000000 0.54147500 1.0
O O123 1 0.50049400 0.00000000 0.70816000 1.0
O O124 1 0.78827200 0.57323100 0.91714900 1.0
O O125 1 0.78827200 0.57323100 0.08285100 1.0
O O126 1 0.78898000 0.57664700 0.25011200 1.0
O O127 1 0.78870300 0.57702000 0.41782000 1.0
O O128 1 0.78870300 0.57702000 0.58218000 1.0
O O129 1 0.78898000 0.57664700 0.74988800 1.0
O O130 1 0.78495900 0.21172800 0.91714900 1.0
O O131 1 0.78495900 0.21172800 0.08285100 1.0
O O132 1 0.78766700 0.21102000 0.25011200 1.0
O O133 1 0.78831700 0.21129700 0.41782000 1.0
O O134 1 0.78831700 0.21129700 0.58218000 1.0
O O135 1 0.78766700 0.21102000 0.74988800 1.0
O O136 1 0.78817600 0.21503800 0.83233900 1.0
O O137 1 0.78840000 0.21503400 0.00000000 1.0
O O138 1 0.78817600 0.21503800 0.16766100 1.0
O O139 1 0.78860300 0.21222100 0.33245400 1.0
O O140 1 0.78938700 0.20972200 0.50000000 1.0
O O141 1 0.78860300 0.21222100 0.66754600 1.0
O O142 1 0.00000000 0.50083400 0.87480600 1.0
O O143 1 0.00000000 0.49976400 0.04169200 1.0
O O144 1 0.00000000 0.49988600 0.20883000 1.0
O O145 1 0.00000000 0.49940400 0.54147500 1.0
O O146 1 0.00000000 0.50049400 0.70816000 1.0
O O147 1 0.00000000 0.49976400 0.37513100 1.0
