基础信息
化学式
K(GeO2)2
MP-ID
mp-1212777
元素数
3
位点数
168
密度
3.4345
g/cm³
体积
2,882.08
ų
晶胞参数 a
8.9017
Å
晶胞参数 b
19.3353
Å
晶胞参数 c
19.3353
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P6_3
点群
6
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 |
|---|---|---|---|
| 13.52 | 6.5485 | 20.5 | (1,1,-2,1) |
| 18.35 | 4.8338 | 38.5 | (0,2,-2,2) |
| 19.95 | 4.4508 | 39.6 | (2,0,-2,0) |
| 20.65 | 4.3015 | 1.2 | (2,1,-3,0) |
| 20.91 | 4.2479 | 16.3 | (1,2,-3,2) |
| 24.45 | 3.6407 | 1.1 | (2,2,-4,1) |
| 26.37 | 3.3803 | 35.6 | (1,4,-5,1) |
| 27.24 | 3.2743 | 100.0 | (2,2,-4,2) |
| 28.20 | 3.1645 | 3.9 | (0,4,-4,2) |
| 29.48 | 3.0301 | 1.4 | (1,3,-4,3) |
| 29.71 | 3.0075 | 2.9 | (0,5,-5,1) |
| 31.54 | 2.8366 | 16.0 | (3,1,-4,1) |
| 32.07 | 2.7908 | 90.4 | (0,0,0,6) |
| 33.35 | 2.6866 | 1.2 | (3,2,-5,1) |
| 33.42 | 2.6813 | 1.4 | (0,5,-5,2) |
| 33.66 | 2.6630 | 7.5 | (1,0,-1,6) |
| 34.95 | 2.5674 | 7.6 | (1,5,-6,2) |
| 35.14 | 2.5536 | 2.3 | (0,6,-6,1) |
| 35.50 | 2.5288 | 13.9 | (3,2,-5,2) |
| 38.06 | 2.3645 | 12.1 | (2,0,-2,6) |
| 38.33 | 2.3483 | 1.0 | (3,3,-6,2) |
| 38.60 | 2.3325 | 1.3 | (1,4,-5,4) |
| 38.78 | 2.3221 | 1.6 | (0,2,-2,6) |
| 38.99 | 2.3102 | 1.2 | (1,5,-6,3) |
能量属性
形成能/原子
-1.96095
eV/atom
能量/原子
-6.27085
eV/atom
凸包距离
0.1311
eV/atom
未修正能量
-5.8783
eV/atom
体积/原子
17.16
ų
c/a 比
2.1721
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
0.0064
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 · 0.571
元素家族
Metalloid-Nonmetal
溶质分数
0.429
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
0.9557
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.9457
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
55.316%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9757
越小混合越稳定
VEC
3.571
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
0.8699
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-1212777
参考引用
The crystal structure and related material properties of K(GeO2)2 were obtained from the Materials Project database (MP-ID: mp-1212777, 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_K(GeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90168135
_cell_length_b 19.33534064
_cell_length_c 19.33534064
_cell_angle_alpha 119.99999998
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(GeO2)2
_chemical_formula_sum 'K24 Ge48 O96'
_cell_volume 2882.08198522
_cell_formula_units_Z 24
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 0.48597063 0.66666700 0.33333300 1.0
K K1 1 0.98597063 0.33333300 0.66666700 1.0
K K2 1 0.98541872 0.66666700 0.33333300 1.0
K K3 1 0.48541872 0.33333300 0.66666700 1.0
K K4 1 0.99824563 0.99656520 0.52310325 1.0
K K5 1 0.99824563 0.52653805 0.00343480 1.0
K K6 1 0.49824563 0.00343480 0.47689675 1.0
K K7 1 0.99824563 0.47689675 0.47346195 1.0
K K8 1 0.49824563 0.47346195 0.99656520 1.0
K K9 1 0.49824563 0.52310325 0.52653805 1.0
K K10 1 0.99297970 0.66776987 0.85138911 1.0
K K11 1 0.99297970 0.18361924 0.33223013 1.0
K K12 1 0.49297970 0.33223013 0.14861089 1.0
K K13 1 0.99297970 0.14861089 0.81638076 1.0
K K14 1 0.49297970 0.81638076 0.66776987 1.0
K K15 1 0.49297970 0.85138911 0.18361924 1.0
K K16 1 0.99320113 0.80224261 0.13622729 1.0
K K17 1 0.99320113 0.33398468 0.19775739 1.0
K K18 1 0.49320113 0.19775739 0.86377271 1.0
K K19 1 0.99320113 0.86377271 0.66601532 1.0
K K20 1 0.49320113 0.66601532 0.80224261 1.0
K K21 1 0.49320113 0.13622729 0.33398468 1.0
K K22 1 0.00000072 -0.00000000 0.00000000 1.0
K K23 1 0.50000072 -0.00000000 0.00000000 1.0
Ge Ge24 1 0.78476862 0.98678594 0.15396854 1.0
Ge Ge25 1 0.78476862 0.16718260 0.01321406 1.0
Ge Ge26 1 0.28476862 0.01321406 0.84603146 1.0
Ge Ge27 1 0.78476862 0.84603146 0.83281740 1.0
Ge Ge28 1 0.28476862 0.83281740 0.98678594 1.0
Ge Ge29 1 0.28476862 0.15396854 0.16718260 1.0
Ge Ge30 1 0.69231160 0.66465393 0.99995306 1.0
Ge Ge31 1 0.69231160 0.33529913 0.33534607 1.0
Ge Ge32 1 0.19231160 0.33534607 0.00004694 1.0
Ge Ge33 1 0.69231160 0.00004694 0.66470087 1.0
Ge Ge34 1 0.19231160 0.66470087 0.66465393 1.0
Ge Ge35 1 0.19231160 0.99995306 0.33529913 1.0
Ge Ge36 1 0.69959579 0.49985651 0.82355617 1.0
Ge Ge37 1 0.69959579 0.32369966 0.50014349 1.0
Ge Ge38 1 0.19959579 0.50014349 0.17644383 1.0
Ge Ge39 1 0.69959579 0.17644383 0.67630034 1.0
Ge Ge40 1 0.19959579 0.67630034 0.49985651 1.0
Ge Ge41 1 0.19959579 0.82355617 0.32369966 1.0
Ge Ge42 1 0.67216054 0.82716821 0.98626982 1.0
Ge Ge43 1 0.67216054 0.15910161 0.17283179 1.0
Ge Ge44 1 0.17216054 0.17283179 0.01373018 1.0
Ge Ge45 1 0.67216054 0.01373018 0.84089839 1.0
Ge Ge46 1 0.17216054 0.84089839 0.82716821 1.0
Ge Ge47 1 0.17216054 0.98626982 0.15910161 1.0
Ge Ge48 1 0.81381210 0.82511715 0.31995389 1.0
Ge Ge49 1 0.81381210 0.49483674 0.17488285 1.0
Ge Ge50 1 0.31381210 0.17488285 0.68004611 1.0
Ge Ge51 1 0.81381210 0.68004611 0.50516326 1.0
Ge Ge52 1 0.31381210 0.50516326 0.82511715 1.0
Ge Ge53 1 0.31381210 0.31995389 0.49483674 1.0
Ge Ge54 1 0.79096123 0.66983047 0.67051430 1.0
Ge Ge55 1 0.79096123 0.00068383 0.33016953 1.0
Ge Ge56 1 0.29096123 0.33016953 0.32948570 1.0
Ge Ge57 1 0.79096123 0.32948570 0.99931617 1.0
Ge Ge58 1 0.29096123 0.99931617 0.66983047 1.0
Ge Ge59 1 0.29096123 0.67051430 0.00068383 1.0
Ge Ge60 1 0.81312254 0.49366353 0.65793077 1.0
Ge Ge61 1 0.81312254 0.16426724 0.50633647 1.0
Ge Ge62 1 0.31312254 0.50633647 0.34206923 1.0
Ge Ge63 1 0.81312254 0.34206923 0.83573276 1.0
Ge Ge64 1 0.31312254 0.83573276 0.49366353 1.0
Ge Ge65 1 0.31312254 0.65793077 0.16426724 1.0
Ge Ge66 1 0.69994730 0.65296506 0.16405142 1.0
Ge Ge67 1 0.69994730 0.51108636 0.34703494 1.0
Ge Ge68 1 0.19994730 0.34703494 0.83594858 1.0
Ge Ge69 1 0.69994730 0.83594858 0.48891364 1.0
Ge Ge70 1 0.19994730 0.48891364 0.65296506 1.0
Ge Ge71 1 0.19994730 0.16405142 0.51108636 1.0
O O72 1 0.71712550 0.72768395 0.27129077 1.0
O O73 1 0.71712550 0.54360682 0.27231605 1.0
O O74 1 0.21712550 0.27231605 0.72870923 1.0
O O75 1 0.71712550 0.72870923 0.45639318 1.0
O O76 1 0.21712550 0.45639318 0.72768395 1.0
O O77 1 0.21712550 0.27129077 0.54360682 1.0
O O78 1 0.71587392 0.56993014 0.64195170 1.0
O O79 1 0.71587392 0.07202156 0.43006986 1.0
O O80 1 0.21587392 0.43006986 0.35804830 1.0
O O81 1 0.71587392 0.35804830 0.92797844 1.0
O O82 1 0.21587392 0.92797844 0.56993014 1.0
O O83 1 0.21587392 0.64195170 0.07202156 1.0
O O84 1 0.76356416 0.69490970 0.10129062 1.0
O O85 1 0.76356416 0.40638093 0.30509030 1.0
O O86 1 0.26356416 0.30509030 0.89870938 1.0
O O87 1 0.76356416 0.89870938 0.59361907 1.0
O O88 1 0.26356416 0.59361907 0.69490970 1.0
O O89 1 0.26356416 0.10129062 0.40638093 1.0
O O90 1 0.72615381 0.89752660 0.29588704 1.0
O O91 1 0.72615381 0.39836043 0.10247340 1.0
O O92 1 0.22615381 0.10247340 0.70411296 1.0
O O93 1 0.72615381 0.70411296 0.60163957 1.0
O O94 1 0.22615381 0.60163957 0.89752660 1.0
O O95 1 0.22615381 0.29588704 0.39836043 1.0
O O96 1 0.00531368 0.47298541 0.61599912 1.0
O O97 1 0.00531368 0.14301371 0.52701459 1.0
O O98 1 0.50531368 0.52701459 0.38400088 1.0
O O99 1 0.00531368 0.38400088 0.85698629 1.0
O O100 1 0.50531368 0.85698629 0.47298541 1.0
O O101 1 0.50531368 0.61599912 0.14301371 1.0
O O102 1 0.76428110 0.73127781 0.96496327 1.0
O O103 1 0.76428110 0.23368545 0.26872219 1.0
O O104 1 0.26428110 0.26872219 0.03503673 1.0
O O105 1 0.76428110 0.03503673 0.76631455 1.0
O O106 1 0.26428110 0.76631455 0.73127781 1.0
O O107 1 0.26428110 0.96496327 0.23368545 1.0
O O108 1 0.81721424 0.86507077 0.42828388 1.0
O O109 1 0.81721424 0.56321311 0.13492923 1.0
O O110 1 0.31721424 0.13492923 0.57171612 1.0
O O111 1 0.81721424 0.57171612 0.43678689 1.0
O O112 1 0.31721424 0.43678689 0.86507077 1.0
O O113 1 0.31721424 0.42828388 0.56321311 1.0
O O114 1 0.97649216 0.94820717 0.13738147 1.0
O O115 1 0.97649216 0.18917430 0.05179283 1.0
O O116 1 0.47649216 0.05179283 0.86261853 1.0
O O117 1 0.97649216 0.86261853 0.81082570 1.0
O O118 1 0.47649216 0.81082570 0.94820717 1.0
O O119 1 0.47649216 0.13738147 0.18917430 1.0
O O120 1 0.72502835 0.74133796 0.77311583 1.0
O O121 1 0.72502835 0.03177787 0.25866204 1.0
O O122 1 0.22502835 0.25866204 0.22688417 1.0
O O123 1 0.72502835 0.22688417 0.96822213 1.0
O O124 1 0.22502835 0.96822213 0.74133796 1.0
O O125 1 0.22502835 0.77311583 0.03177787 1.0
O O126 1 0.71284521 0.39669803 0.60778237 1.0
O O127 1 0.71284521 0.21108434 0.60330197 1.0
O O128 1 0.21284521 0.60330197 0.39221763 1.0
O O129 1 0.71284521 0.39221763 0.78891566 1.0
O O130 1 0.21284521 0.78891566 0.39669803 1.0
O O131 1 0.21284521 0.60778237 0.21108434 1.0
O O132 1 0.99172462 0.66460756 0.67735812 1.0
O O133 1 0.99172462 0.01275055 0.33539244 1.0
O O134 1 0.49172462 0.33539244 0.32264188 1.0
O O135 1 0.99172462 0.32264188 0.98724945 1.0
O O136 1 0.49172462 0.98724945 0.66460756 1.0
O O137 1 0.49172462 0.67735812 0.01275055 1.0
O O138 1 0.74769424 0.55959149 0.93101773 1.0
O O139 1 0.74769424 0.37142624 0.44040851 1.0
O O140 1 0.24769424 0.44040851 0.06898227 1.0
O O141 1 0.74769424 0.06898227 0.62857376 1.0
O O142 1 0.24769424 0.62857376 0.55959149 1.0
O O143 1 0.24769424 0.93101773 0.37142624 1.0
O O144 1 0.66715707 0.89835413 0.09467824 1.0
O O145 1 0.66715707 0.19632411 0.10164587 1.0
O O146 1 0.16715707 0.10164587 0.90532176 1.0
O O147 1 0.66715707 0.90532176 0.80367589 1.0
O O148 1 0.16715707 0.80367589 0.89835413 1.0
O O149 1 0.16715707 0.09467824 0.19632411 1.0
O O150 1 0.00850747 0.80441360 0.28221199 1.0
O O151 1 0.00850747 0.47779839 0.19558640 1.0
O O152 1 0.50850747 0.19558640 0.71778801 1.0
O O153 1 0.00850747 0.71778801 0.52220161 1.0
O O154 1 0.50850747 0.52220161 0.80441360 1.0
O O155 1 0.50850747 0.28221199 0.47779839 1.0
O O156 1 0.77059751 0.87779366 0.93897037 1.0
O O157 1 0.77059751 0.06117671 0.12220634 1.0
O O158 1 0.27059751 0.12220634 0.06102963 1.0
O O159 1 0.77059751 0.06102963 0.93882329 1.0
O O160 1 0.27059751 0.93882329 0.87779366 1.0
O O161 1 0.27059751 0.93897037 0.06117671 1.0
O O162 1 0.82422075 0.52890429 0.76600439 1.0
O O163 1 0.82422075 0.23710010 0.47109571 1.0
O O164 1 0.32422075 0.47109571 0.23399561 1.0
O O165 1 0.82422075 0.23399561 0.76289990 1.0
O O166 1 0.32422075 0.76289990 0.52890429 1.0
O O167 1 0.32422075 0.76600439 0.23710010 1.0
