K2Mo7O20
传统材料 TRAMP-ID: mp-557167 · 空间群: Pbcm (#57)
基础信息
化学式
K2Mo7O20
MP-ID
mp-557167
元素数
3
位点数
116
密度
4.3882
g/cm³
体积
1,619.25
ų
晶胞参数 a
3.9007
Å
晶胞参数 b
18.5261
Å
晶胞参数 c
22.4070
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pbcm
点群
mmm
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
-2.03017
eV/atom
能量/原子
-8.13850
eV/atom
凸包距离
0.0057
eV/atom
未修正能量
-6.8918
eV/atom
体积/原子
13.96
ų
c/a 比
5.7443
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
16.1469
μB
磁有序
FM
磁性位点数
28
磁化强度/体积
0.009970
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 · 0.690
元素家族
N/A
溶质分数
0.310
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.640
家族
O-rich Multi-Component
基质元素
O · 0.690
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-557167
参考引用
The crystal structure and related material properties of K2Mo7O20 were obtained from the Materials Project database (MP-ID: mp-557167, 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_K2Mo7O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90072600
_cell_length_b 18.52611600
_cell_length_c 22.40699200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Mo7O20
_chemical_formula_sum 'K8 Mo28 O80'
_cell_volume 1619.24805186
_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 0.50225500 0.40656000 0.94853100 1.0
K K1 1 0.50225500 0.09344000 0.44853100 1.0
K K2 1 0.49774500 0.59344000 0.44853100 1.0
K K3 1 0.50225500 0.09344000 0.05146900 1.0
K K4 1 0.50225500 0.40656000 0.55146900 1.0
K K5 1 0.49774500 0.59344000 0.05146900 1.0
K K6 1 0.49774500 0.90656000 0.94853100 1.0
K K7 1 0.49774500 0.90656000 0.55146900 1.0
Mo Mo8 1 0.04435300 0.09040500 0.60642200 1.0
Mo Mo9 1 0.98796800 0.25000000 0.50000000 1.0
Mo Mo10 1 0.98316300 0.14860600 0.75000000 1.0
Mo Mo11 1 0.01683700 0.85139400 0.25000000 1.0
Mo Mo12 1 0.01347600 0.96917900 0.75000000 1.0
Mo Mo13 1 0.98652400 0.03082100 0.25000000 1.0
Mo Mo14 1 0.95564700 0.90959500 0.10642200 1.0
Mo Mo15 1 0.04435300 0.09040500 0.89357800 1.0
Mo Mo16 1 0.01347600 0.53082100 0.25000000 1.0
Mo Mo17 1 0.01683700 0.64860600 0.75000000 1.0
Mo Mo18 1 0.04435300 0.40959500 0.10642200 1.0
Mo Mo19 1 0.01203200 0.75000000 0.00000000 1.0
Mo Mo20 1 0.98652400 0.46917900 0.75000000 1.0
Mo Mo21 1 0.04435300 0.40959500 0.39357800 1.0
Mo Mo22 1 0.04042900 0.20551300 0.16335000 1.0
Mo Mo23 1 0.95957100 0.70551300 0.16335000 1.0
Mo Mo24 1 0.95564700 0.90959500 0.39357800 1.0
Mo Mo25 1 0.95957100 0.79448700 0.83665000 1.0
Mo Mo26 1 0.95564700 0.59040500 0.60642200 1.0
Mo Mo27 1 0.04042900 0.29448700 0.83665000 1.0
Mo Mo28 1 0.01203200 0.75000000 0.50000000 1.0
Mo Mo29 1 0.04042900 0.29448700 0.66335000 1.0
Mo Mo30 1 0.95564700 0.59040500 0.89357800 1.0
Mo Mo31 1 0.04042900 0.20551300 0.33665000 1.0
Mo Mo32 1 0.98316300 0.35139400 0.25000000 1.0
Mo Mo33 1 0.95957100 0.79448700 0.66335000 1.0
Mo Mo34 1 0.98796800 0.25000000 0.00000000 1.0
Mo Mo35 1 0.95957100 0.70551300 0.33665000 1.0
O O36 1 0.00018500 0.55851000 0.69388200 1.0
O O37 1 0.99981500 0.44149000 0.30611800 1.0
O O38 1 0.00213900 0.64946000 0.53869200 1.0
O O39 1 0.00011500 0.99681100 0.07535600 1.0
O O40 1 0.50839700 0.64829200 0.75000000 1.0
O O41 1 0.99786100 0.14946000 0.53869200 1.0
O O42 1 0.00618800 0.80166400 0.91918700 1.0
O O43 1 0.49970600 0.79220300 0.83611500 1.0
O O44 1 0.00618900 0.61082100 0.18629500 1.0
O O45 1 0.50509400 0.09569300 0.88954100 1.0
O O46 1 0.99381100 0.38917900 0.81370500 1.0
O O47 1 0.49970600 0.70779700 0.33611500 1.0
O O48 1 0.50029400 0.29220300 0.66388500 1.0
O O49 1 0.00618900 0.88917900 0.81370500 1.0
O O50 1 0.00725000 0.68509400 0.66332300 1.0
O O51 1 0.00725000 0.68509400 0.83667700 1.0
O O52 1 0.99275000 0.31490600 0.16332300 1.0
O O53 1 0.99988500 0.49681100 0.42464400 1.0
O O54 1 0.50029400 0.29220300 0.83611500 1.0
O O55 1 0.50788700 0.75000000 0.00000000 1.0
O O56 1 0.50509400 0.40430700 0.38954100 1.0
O O57 1 0.99381100 0.38917900 0.68629500 1.0
O O58 1 0.50509400 0.09569300 0.61045900 1.0
O O59 1 0.99381200 0.30166400 0.91918700 1.0
O O60 1 0.49160300 0.14829200 0.75000000 1.0
O O61 1 0.99786100 0.35054000 0.46130800 1.0
O O62 1 0.99186400 0.26099900 0.75000000 1.0
O O63 1 0.99381100 0.11082100 0.18629500 1.0
O O64 1 0.99186400 0.23900100 0.25000000 1.0
O O65 1 0.00618800 0.80166400 0.58081300 1.0
O O66 1 0.50509400 0.40430700 0.11045900 1.0
O O67 1 0.00018500 0.94149000 0.19388200 1.0
O O68 1 0.00618900 0.61082100 0.31370500 1.0
O O69 1 0.49490600 0.90430700 0.11045900 1.0
O O70 1 0.00213900 0.64946000 0.96130800 1.0
O O71 1 0.50029400 0.20779700 0.16388500 1.0
O O72 1 0.49160300 0.35170800 0.25000000 1.0
O O73 1 0.00018500 0.55851000 0.80611800 1.0
O O74 1 0.00725000 0.81490600 0.16332300 1.0
O O75 1 0.00725000 0.81490600 0.33667700 1.0
O O76 1 0.99981500 0.05851000 0.69388200 1.0
O O77 1 0.50839700 0.85170800 0.25000000 1.0
O O78 1 0.99981500 0.44149000 0.19388200 1.0
O O79 1 0.49970600 0.70779700 0.16388500 1.0
O O80 1 0.00213900 0.85054000 0.46130800 1.0
O O81 1 0.50788700 0.75000000 0.50000000 1.0
O O82 1 0.99381100 0.11082100 0.31370500 1.0
O O83 1 0.99381200 0.30166400 0.58081300 1.0
O O84 1 0.00011500 0.99681100 0.42464400 1.0
O O85 1 0.99786100 0.14946000 0.96130800 1.0
O O86 1 0.49490600 0.59569300 0.61045900 1.0
O O87 1 0.00011500 0.50318900 0.92464400 1.0
O O88 1 0.99275000 0.18509400 0.66332300 1.0
O O89 1 0.99988500 0.00318900 0.57535600 1.0
O O90 1 0.00813600 0.76099900 0.75000000 1.0
O O91 1 0.99988500 0.00318900 0.92464400 1.0
O O92 1 0.00213900 0.85054000 0.03869200 1.0
O O93 1 0.99275000 0.18509400 0.83667700 1.0
O O94 1 0.00011500 0.50318900 0.57535600 1.0
O O95 1 0.99988500 0.49681100 0.07535600 1.0
O O96 1 0.49211300 0.25000000 0.50000000 1.0
O O97 1 0.00018500 0.94149000 0.30611800 1.0
O O98 1 0.49490600 0.59569300 0.88954100 1.0
O O99 1 0.49211300 0.25000000 0.00000000 1.0
O O100 1 0.49490600 0.90430700 0.38954100 1.0
O O101 1 0.49970600 0.79220300 0.66388500 1.0
O O102 1 0.00618800 0.69833600 0.41918600 1.0
O O103 1 0.50865200 0.96842100 0.75000000 1.0
O O104 1 0.99381200 0.19833600 0.41918600 1.0
O O105 1 0.50029400 0.20779700 0.33611500 1.0
O O106 1 0.50865200 0.53157900 0.25000000 1.0
O O107 1 0.99275000 0.31490600 0.33667700 1.0
O O108 1 0.49134800 0.03157900 0.25000000 1.0
O O109 1 0.00813600 0.73900100 0.25000000 1.0
O O110 1 0.49134800 0.46842100 0.75000000 1.0
O O111 1 0.99786100 0.35054000 0.03869200 1.0
O O112 1 0.99981500 0.05851000 0.80611800 1.0
O O113 1 0.00618900 0.88917900 0.68629500 1.0
O O114 1 0.00618800 0.69833600 0.08081300 1.0
O O115 1 0.99381200 0.19833600 0.08081300 1.0