Mo5O14
传统材料 TRAMP-ID: mp-1239172 · 空间群: P4/mbm (#127)
基础信息
化学式
Mo5O14
MP-ID
mp-1239172
元素数
2
位点数
152
密度
4.3117
g/cm³
体积
2,168.07
ų
晶胞参数 a
3.8408
Å
晶胞参数 b
23.7590
Å
晶胞参数 c
23.7590
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P4/mbm
点群
4/mmm
晶体系统
Tetragonal
Bravais 格子
tP
稳定性
No
堆积分数
-
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 |
|---|---|---|---|
| 7.44 | 11.8795 | 21.9 | (0,2,0) |
| 8.32 | 10.6254 | 15.4 | (0,2,1) |
| 11.78 | 7.5133 | 9.2 | (0,3,1) |
| 13.44 | 6.5896 | 2.0 | (0,3,2) |
| 14.91 | 5.9398 | 5.5 | (0,4,0) |
| 15.83 | 5.6001 | 14.6 | (0,3,3) |
| 16.69 | 5.3127 | 2.6 | (0,4,2) |
| 19.05 | 4.6595 | 2.3 | (0,5,1) |
| 20.13 | 4.4119 | 3.3 | (0,5,2) |
| 21.15 | 4.2000 | 2.4 | (0,4,4) |
| 21.81 | 4.0746 | 1.1 | (0,5,3) |
| 22.45 | 3.9598 | 24.5 | (0,6,0) |
| 22.77 | 3.9060 | 6.9 | (0,6,1) |
| 23.16 | 3.8408 | 100.0 | (1,0,0) |
| 23.68 | 3.7566 | 4.0 | (0,6,2) |
| 23.98 | 3.7105 | 51.8 | (0,5,4) |
| 24.36 | 3.6545 | 1.3 | (1,2,0) |
| 24.65 | 3.6120 | 1.1 | (1,2,1) |
| 25.14 | 3.5418 | 8.0 | (0,6,3) |
| 26.06 | 3.4198 | 1.5 | (1,3,1) |
| 26.53 | 3.3600 | 12.8 | (0,7,1) |
| 27.06 | 3.2948 | 13.0 | (0,6,4) |
| 27.33 | 3.2636 | 12.6 | (0,7,2) |
| 27.66 | 3.2252 | 1.2 | (1,4,0) |
能量属性
形成能/原子
-1.92345
eV/atom
能量/原子
-8.42343
eV/atom
凸包距离
0.0176
eV/atom
未修正能量
-7.0746
eV/atom
体积/原子
14.26
ų
c/a 比
6.1860
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
16.0000
μB
磁有序
FM
磁性位点数
40
磁化强度/体积
0.007380
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 · 0.737
元素家族
N/A
溶质分数
0.263
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.710
家族
Binary Alloy
基质元素
O · 0.737
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-1239172
参考引用
The crystal structure and related material properties of Mo5O14 were obtained from the Materials Project database (MP-ID: mp-1239172, 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_Mo5O14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84076121
_cell_length_b 23.75901648
_cell_length_c 23.75901648
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo5O14
_chemical_formula_sum 'Mo40 O112'
_cell_volume 2168.07461422
_cell_formula_units_Z 8
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
Mo Mo0 1 0.50000000 0.24145194 0.07364817 1.0
Mo Mo1 1 0.50000000 0.92635183 0.24145194 1.0
Mo Mo2 1 0.50000000 0.75854806 0.92635183 1.0
Mo Mo3 1 0.50000000 0.07364817 0.75854806 1.0
Mo Mo4 1 0.50000000 0.25854806 0.57364817 1.0
Mo Mo5 1 0.50000000 0.42635183 0.25854806 1.0
Mo Mo6 1 0.50000000 0.74145194 0.42635183 1.0
Mo Mo7 1 0.50000000 0.57364817 0.74145194 1.0
Mo Mo8 1 0.50000000 0.40122466 0.09877534 1.0
Mo Mo9 1 0.50000000 0.90122466 0.40122466 1.0
Mo Mo10 1 0.50000000 0.59877534 0.90122466 1.0
Mo Mo11 1 0.50000000 0.09877534 0.59877534 1.0
Mo Mo12 1 0.50000000 0.04783258 0.34002228 1.0
Mo Mo13 1 0.50000000 0.65997772 0.04783258 1.0
Mo Mo14 1 0.50000000 0.95216742 0.65997772 1.0
Mo Mo15 1 0.50000000 0.34002228 0.95216742 1.0
Mo Mo16 1 0.50000000 0.45216742 0.84002228 1.0
Mo Mo17 1 0.50000000 0.15997772 0.45216742 1.0
Mo Mo18 1 0.50000000 0.54783258 0.15997772 1.0
Mo Mo19 1 0.50000000 0.84002228 0.54783258 1.0
Mo Mo20 1 0.50000000 0.15745908 0.22060609 1.0
Mo Mo21 1 0.50000000 0.77939391 0.15745908 1.0
Mo Mo22 1 0.50000000 0.84254092 0.77939391 1.0
Mo Mo23 1 0.50000000 0.22060609 0.84254092 1.0
Mo Mo24 1 0.50000000 0.34254092 0.72060609 1.0
Mo Mo25 1 0.50000000 0.27939391 0.34254092 1.0
Mo Mo26 1 0.50000000 0.65745908 0.27939391 1.0
Mo Mo27 1 0.50000000 0.72060609 0.65745908 1.0
Mo Mo28 1 0.50000000 0.29842996 0.20157004 1.0
Mo Mo29 1 0.50000000 0.79842996 0.29842996 1.0
Mo Mo30 1 0.50000000 0.70157004 0.79842996 1.0
Mo Mo31 1 0.50000000 0.20157004 0.70157004 1.0
Mo Mo32 1 0.50000000 0.08330233 0.07732677 1.0
Mo Mo33 1 0.50000000 0.92267323 0.08330233 1.0
Mo Mo34 1 0.50000000 0.91669767 0.92267323 1.0
Mo Mo35 1 0.50000000 0.07732677 0.91669767 1.0
Mo Mo36 1 0.50000000 0.41669767 0.57732677 1.0
Mo Mo37 1 0.50000000 0.42267323 0.41669767 1.0
Mo Mo38 1 0.50000000 0.58330233 0.42267323 1.0
Mo Mo39 1 0.50000000 0.57732677 0.58330233 1.0
O O40 1 0.50000000 0.22416127 0.16162525 1.0
O O41 1 0.50000000 0.83837475 0.22416127 1.0
O O42 1 0.50000000 0.77583873 0.83837475 1.0
O O43 1 0.50000000 0.16162525 0.77583873 1.0
O O44 1 0.50000000 0.27583873 0.66162525 1.0
O O45 1 0.50000000 0.33837475 0.27583873 1.0
O O46 1 0.50000000 0.72416127 0.33837475 1.0
O O47 1 0.50000000 0.66162525 0.72416127 1.0
O O48 1 0.00000000 0.04623984 0.33762387 1.0
O O49 1 -0.00000000 0.66237613 0.04623984 1.0
O O50 1 -0.00000000 0.95376016 0.66237613 1.0
O O51 1 0.00000000 0.33762387 0.95376016 1.0
O O52 1 -0.00000000 0.45376016 0.83762387 1.0
O O53 1 -0.00000000 0.16237613 0.45376016 1.0
O O54 1 0.00000000 0.54623984 0.16237613 1.0
O O55 1 0.00000000 0.83762387 0.54623984 1.0
O O56 1 0.50000000 0.16642707 0.06143165 1.0
O O57 1 0.50000000 0.93856835 0.16642707 1.0
O O58 1 0.50000000 0.83357293 0.93856835 1.0
O O59 1 0.50000000 0.06143165 0.83357293 1.0
O O60 1 0.50000000 0.33357293 0.56143165 1.0
O O61 1 0.50000000 0.43856835 0.33357293 1.0
O O62 1 0.50000000 0.66642707 0.43856835 1.0
O O63 1 0.50000000 0.56143165 0.66642707 1.0
O O64 1 0.50000000 0.11257957 0.28301162 1.0
O O65 1 0.50000000 0.71698838 0.11257957 1.0
O O66 1 0.50000000 0.88742043 0.71698838 1.0
O O67 1 0.50000000 0.28301162 0.88742043 1.0
O O68 1 0.50000000 0.38742043 0.78301162 1.0
O O69 1 0.50000000 0.21698838 0.38742043 1.0
O O70 1 0.50000000 0.61257957 0.21698838 1.0
O O71 1 0.50000000 0.78301162 0.61257957 1.0
O O72 1 -0.00000000 0.29882217 0.20117783 1.0
O O73 1 -0.00000000 0.79882217 0.29882217 1.0
O O74 1 0.00000000 0.70117783 0.79882217 1.0
O O75 1 0.00000000 0.20117783 0.70117783 1.0
O O76 1 -0.00000000 0.08711710 0.07959917 1.0
O O77 1 -0.00000000 0.92040083 0.08711710 1.0
O O78 1 0.00000000 0.91288290 0.92040083 1.0
O O79 1 0.00000000 0.07959917 0.91288290 1.0
O O80 1 0.00000000 0.41288290 0.57959917 1.0
O O81 1 -0.00000000 0.42040083 0.41288290 1.0
O O82 1 -0.00000000 0.58711710 0.42040083 1.0
O O83 1 0.00000000 0.57959917 0.58711710 1.0
O O84 1 0.50000000 0.38902652 0.02239623 1.0
O O85 1 0.50000000 0.97760377 0.38902652 1.0
O O86 1 0.50000000 0.61097348 0.97760377 1.0
O O87 1 0.50000000 0.02239623 0.61097348 1.0
O O88 1 0.50000000 0.11097348 0.52239623 1.0
O O89 1 0.50000000 0.47760377 0.11097348 1.0
O O90 1 0.50000000 0.88902652 0.47760377 1.0
O O91 1 0.50000000 0.52239623 0.88902652 1.0
O O92 1 0.50000000 0.27239319 0.00371104 1.0
O O93 1 0.50000000 0.99628896 0.27239319 1.0
O O94 1 0.50000000 0.72760681 0.99628896 1.0
O O95 1 0.50000000 0.00371104 0.72760681 1.0
O O96 1 0.50000000 0.22760681 0.50371104 1.0
O O97 1 0.50000000 0.49628896 0.22760681 1.0
O O98 1 0.50000000 0.77239319 0.49628896 1.0
O O99 1 0.50000000 0.50371104 0.77239319 1.0
O O100 1 0.50000000 0.31528313 0.11555988 1.0
O O101 1 0.50000000 0.88444012 0.31528313 1.0
O O102 1 0.50000000 0.68471687 0.88444012 1.0
O O103 1 0.50000000 0.11555988 0.68471687 1.0
O O104 1 0.50000000 0.18471687 0.61555988 1.0
O O105 1 0.50000000 0.38444012 0.18471687 1.0
O O106 1 0.50000000 0.81528313 0.38444012 1.0
O O107 1 0.50000000 0.61555988 0.81528313 1.0
O O108 1 0.00000000 0.39787286 0.10212714 1.0
O O109 1 0.00000000 0.89787286 0.39787286 1.0
O O110 1 -0.00000000 0.60212714 0.89787286 1.0
O O111 1 -0.00000000 0.10212714 0.60212714 1.0
O O112 1 0.50000000 0.10715426 0.16147127 1.0
O O113 1 0.50000000 0.83852873 0.10715426 1.0
O O114 1 0.50000000 0.89284574 0.83852873 1.0
O O115 1 0.50000000 0.16147127 0.89284574 1.0
O O116 1 0.50000000 0.39284574 0.66147127 1.0
O O117 1 0.50000000 0.33852873 0.39284574 1.0
O O118 1 0.50000000 0.60715426 0.33852873 1.0
O O119 1 0.50000000 0.66147127 0.60715426 1.0
O O120 1 0.50000000 0.00508139 0.08138230 1.0
O O121 1 0.50000000 0.91861770 0.00508139 1.0
O O122 1 0.50000000 0.99491861 0.91861770 1.0
O O123 1 0.50000000 0.08138230 0.99491861 1.0
O O124 1 0.50000000 0.49491861 0.58138230 1.0
O O125 1 0.50000000 0.41861770 0.49491861 1.0
O O126 1 0.50000000 0.50508139 0.41861770 1.0
O O127 1 0.50000000 0.58138230 0.50508139 1.0
O O128 1 -0.00000000 0.24416218 0.07806690 1.0
O O129 1 -0.00000000 0.92193310 0.24416218 1.0
O O130 1 0.00000000 0.75583782 0.92193310 1.0
O O131 1 0.00000000 0.07806690 0.75583782 1.0
O O132 1 0.00000000 0.25583782 0.57806690 1.0
O O133 1 -0.00000000 0.42193310 0.25583782 1.0
O O134 1 -0.00000000 0.74416218 0.42193310 1.0
O O135 1 0.00000000 0.57806690 0.74416218 1.0
O O136 1 0.50000000 0.23576074 0.26423926 1.0
O O137 1 0.50000000 0.73576074 0.23576074 1.0
O O138 1 0.50000000 0.76423926 0.73576074 1.0
O O139 1 0.50000000 0.26423926 0.76423926 1.0
O O140 1 0.50000000 0.09776673 0.40223327 1.0
O O141 1 0.50000000 0.59776673 0.09776673 1.0
O O142 1 0.50000000 0.90223327 0.59776673 1.0
O O143 1 0.50000000 0.40223327 0.90223327 1.0
O O144 1 -0.00000000 0.16370442 0.22048023 1.0
O O145 1 -0.00000000 0.77951977 0.16370442 1.0
O O146 1 0.00000000 0.83629558 0.77951977 1.0
O O147 1 0.00000000 0.22048023 0.83629558 1.0
O O148 1 0.00000000 0.33629558 0.72048023 1.0
O O149 1 -0.00000000 0.27951977 0.33629558 1.0
O O150 1 -0.00000000 0.66370442 0.27951977 1.0
O O151 1 0.00000000 0.72048023 0.66370442 1.0
