K6Nb11O30
传统材料 TRAMP-ID: mp-863370 · 空间群: Pmn2_1 (#31)
基础信息
化学式
K6Nb11O30
MP-ID
mp-863370
元素数
3
位点数
94
密度
4.3274
g/cm³
体积
1,332.73
ų
晶胞参数 a
8.0497
Å
晶胞参数 b
12.8500
Å
晶胞参数 c
12.8843
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pmn2_1
点群
mm2
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-2.91362
eV/atom
能量/原子
-8.58046
eV/atom
凸包距离
0.0196
eV/atom
未修正能量
-8.1420
eV/atom
体积/原子
14.18
ų
c/a 比
1.6006
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
0.0010
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 · 0.638
元素家族
N/A
溶质分数
0.362
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.567
家族
O-rich Multi-Component
基质元素
O · 0.638
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-863370
参考引用
The crystal structure and related material properties of K6Nb11O30 were obtained from the Materials Project database (MP-ID: mp-863370, 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_K6Nb11O30
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04968900
_cell_length_b 12.84999300
_cell_length_c 12.88427400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K6Nb11O30
_chemical_formula_sum 'K12 Nb22 O60'
_cell_volume 1332.72929718
_cell_formula_units_Z 2
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 0.50000000 0.99527700 0.75371600 1.0
K K1 1 0.00000000 0.99907600 0.75557000 1.0
K K2 1 0.50000000 0.32684000 0.92875700 1.0
K K3 1 0.00000000 0.32975600 0.92651500 1.0
K K4 1 0.00000000 0.82684000 0.07124300 1.0
K K5 1 0.50000000 0.82975600 0.07348500 1.0
K K6 1 0.00000000 0.49527700 0.24628400 1.0
K K7 1 0.50000000 0.49907600 0.24443000 1.0
K K8 1 0.50000000 0.17402600 0.41624700 1.0
K K9 1 0.00000000 0.17518700 0.41883100 1.0
K K10 1 0.00000000 0.67402600 0.58375300 1.0
K K11 1 0.50000000 0.67518700 0.58116900 1.0
Nb Nb12 1 0.74022200 0.50946700 0.75728300 1.0
Nb Nb13 1 0.25977800 0.50946700 0.75728300 1.0
Nb Nb14 1 0.74986700 0.79122000 0.83373000 1.0
Nb Nb15 1 0.25013300 0.79122000 0.83373000 1.0
Nb Nb16 1 0.74994800 0.07656000 0.95908800 1.0
Nb Nb17 1 0.25005200 0.07656000 0.95908800 1.0
Nb Nb18 1 0.75005200 0.57656000 0.04091200 1.0
Nb Nb19 1 0.24994800 0.57656000 0.04091200 1.0
Nb Nb20 1 0.75013300 0.29122000 0.16627000 1.0
Nb Nb21 1 0.24986700 0.29122000 0.16627000 1.0
Nb Nb22 1 0.24022200 0.00946700 0.24271700 1.0
Nb Nb23 1 0.75977800 0.00946700 0.24271700 1.0
Nb Nb24 1 0.75806400 0.70453500 0.32426200 1.0
Nb Nb25 1 0.24193600 0.70453500 0.32426200 1.0
Nb Nb26 1 0.50000000 0.88237200 0.36878900 1.0
Nb Nb27 1 0.74124000 0.42147800 0.45425600 1.0
Nb Nb28 1 0.25876000 0.42147800 0.45425600 1.0
Nb Nb29 1 0.75876000 0.92147800 0.54574400 1.0
Nb Nb30 1 0.24124000 0.92147800 0.54574400 1.0
Nb Nb31 1 0.00000000 0.38237200 0.63121100 1.0
Nb Nb32 1 0.74193600 0.20453500 0.67573800 1.0
Nb Nb33 1 0.25806400 0.20453500 0.67573800 1.0
O O34 1 0.50000000 0.49075400 0.74028400 1.0
O O35 1 0.00000000 0.49525900 0.74744400 1.0
O O36 1 0.79626500 0.34701400 0.73857200 1.0
O O37 1 0.20373500 0.34701400 0.73857200 1.0
O O38 1 0.75034600 0.14394700 0.81635500 1.0
O O39 1 0.24965400 0.14394700 0.81635500 1.0
O O40 1 0.50000000 0.79173500 0.82648100 1.0
O O41 1 0.00000000 0.79342600 0.82449800 1.0
O O42 1 0.74979500 0.93138200 0.89030900 1.0
O O43 1 0.25020500 0.93138200 0.89030900 1.0
O O44 1 0.74950500 0.49529800 0.90507900 1.0
O O45 1 0.25049500 0.49529800 0.90507900 1.0
O O46 1 0.75145600 0.71306900 0.96296500 1.0
O O47 1 0.24854400 0.71306900 0.96296500 1.0
O O48 1 0.50000000 0.07733600 0.95524000 1.0
O O49 1 0.00000000 0.07661400 0.95678300 1.0
O O50 1 0.50000000 0.57661400 0.04321700 1.0
O O51 1 0.00000000 0.57733600 0.04476000 1.0
O O52 1 0.74854400 0.21306900 0.03703500 1.0
O O53 1 0.25145600 0.21306900 0.03703500 1.0
O O54 1 0.75049500 0.99529800 0.09492100 1.0
O O55 1 0.24950500 0.99529800 0.09492100 1.0
O O56 1 0.75020500 0.43138200 0.10969100 1.0
O O57 1 0.24979500 0.43138200 0.10969100 1.0
O O58 1 0.00000000 0.29173500 0.17351900 1.0
O O59 1 0.50000000 0.29342600 0.17550200 1.0
O O60 1 0.74965400 0.64394700 0.18364500 1.0
O O61 1 0.25034600 0.64394700 0.18364500 1.0
O O62 1 0.29626500 0.84701400 0.26142800 1.0
O O63 1 0.70373500 0.84701400 0.26142800 1.0
O O64 1 0.00000000 0.99075400 0.25971600 1.0
O O65 1 0.50000000 0.99525900 0.25255600 1.0
O O66 1 0.75074800 0.15524300 0.25600000 1.0
O O67 1 0.24925200 0.15524300 0.25600000 1.0
O O68 1 0.75227600 0.35982300 0.32143200 1.0
O O69 1 0.24772400 0.35982300 0.32143200 1.0
O O70 1 0.00000000 0.71431100 0.32593200 1.0
O O71 1 0.50000000 0.71968700 0.33932300 1.0
O O72 1 0.74760200 0.57018000 0.39521900 1.0
O O73 1 0.25239800 0.57018000 0.39521900 1.0
O O74 1 0.70115300 0.98953300 0.40125600 1.0
O O75 1 0.29884700 0.98953300 0.40125600 1.0
O O76 1 0.73401000 0.79161300 0.45959400 1.0
O O77 1 0.26599000 0.79161300 0.45959400 1.0
O O78 1 0.50000000 0.42532300 0.46689500 1.0
O O79 1 0.00000000 0.41438600 0.47042100 1.0
O O80 1 0.50000000 0.91438600 0.52957900 1.0
O O81 1 0.00000000 0.92532300 0.53310500 1.0
O O82 1 0.76599000 0.29161300 0.54040600 1.0
O O83 1 0.23401000 0.29161300 0.54040600 1.0
O O84 1 0.79884700 0.48953300 0.59874400 1.0
O O85 1 0.20115300 0.48953300 0.59874400 1.0
O O86 1 0.75239800 0.07018000 0.60478100 1.0
O O87 1 0.24760200 0.07018000 0.60478100 1.0
O O88 1 0.50000000 0.21431100 0.67406800 1.0
O O89 1 0.00000000 0.21968700 0.66067700 1.0
O O90 1 0.74772400 0.85982300 0.67856800 1.0
O O91 1 0.25227600 0.85982300 0.67856800 1.0
O O92 1 0.74925200 0.65524300 0.74400000 1.0
O O93 1 0.25074800 0.65524300 0.74400000 1.0