Mo17O47
传统材料 TRAMP-ID: mp-285 · 空间群: Pba2 (#32)
基础信息
化学式
Mo17O47
MP-ID
mp-285
元素数
2
位点数
128
密度
4.4325
g/cm³
体积
1,785.46
ų
晶胞参数 a
3.9293
Å
晶胞参数 b
20.3646
Å
晶胞参数 c
22.3132
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pba2
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
-1.93768
eV/atom
能量/原子
-8.45222
eV/atom
凸包距离
0.0062
eV/atom
未修正能量
-7.0972
eV/atom
体积/原子
13.95
ų
c/a 比
5.6787
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
16.1763
μB
磁有序
FiM
磁性位点数
34
磁化强度/体积
0.009060
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 · 0.734
元素家族
N/A
溶质分数
0.266
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.717
家族
Binary Alloy
基质元素
O · 0.734
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-285
参考引用
The crystal structure and related material properties of Mo17O47 were obtained from the Materials Project database (MP-ID: mp-285, 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_Mo17O47
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92928900
_cell_length_b 20.36455400
_cell_length_c 22.31317500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo17O47
_chemical_formula_sum 'Mo34 O94'
_cell_volume 1785.46050192
_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
Mo Mo0 1 0.43519300 0.43709700 0.96077900 1.0
Mo Mo1 1 0.43519300 0.56290300 0.03922100 1.0
Mo Mo2 1 0.43519300 0.06290300 0.46077900 1.0
Mo Mo3 1 0.43519300 0.93709700 0.53922100 1.0
Mo Mo4 1 0.56371100 0.13392400 0.88617300 1.0
Mo Mo5 1 0.56371100 0.86607600 0.11382700 1.0
Mo Mo6 1 0.56371100 0.36607600 0.38617300 1.0
Mo Mo7 1 0.56371100 0.63392400 0.61382700 1.0
Mo Mo8 1 0.56446200 0.30315100 0.87943500 1.0
Mo Mo9 1 0.56446200 0.69684900 0.12056500 1.0
Mo Mo10 1 0.56446200 0.19684900 0.37943500 1.0
Mo Mo11 1 0.56446200 0.80315100 0.62056500 1.0
Mo Mo12 1 0.44452300 0.43292500 0.78670100 1.0
Mo Mo13 1 0.44452300 0.56707500 0.21329900 1.0
Mo Mo14 1 0.44452300 0.06707500 0.28670100 1.0
Mo Mo15 1 0.44452300 0.93292500 0.71329900 1.0
Mo Mo16 1 0.44571400 0.23972700 0.74005100 1.0
Mo Mo17 1 0.44571400 0.76027300 0.25994900 1.0
Mo Mo18 1 0.44571400 0.26027300 0.24005100 1.0
Mo Mo19 1 0.44571400 0.73972700 0.75994900 1.0
Mo Mo20 1 0.50924200 0.09666800 0.63128200 1.0
Mo Mo21 1 0.50924200 0.90333200 0.36871800 1.0
Mo Mo22 1 0.50924200 0.40333200 0.13128200 1.0
Mo Mo23 1 0.50924200 0.59666800 0.86871800 1.0
Mo Mo24 1 0.55488600 0.38112300 0.62871500 1.0
Mo Mo25 1 0.55488600 0.61887700 0.37128500 1.0
Mo Mo26 1 0.55488600 0.11887700 0.12871500 1.0
Mo Mo27 1 0.55488600 0.88112300 0.87128500 1.0
Mo Mo28 1 0.44201600 0.24089500 0.52288700 1.0
Mo Mo29 1 0.44201600 0.75910500 0.47711300 1.0
Mo Mo30 1 0.44201600 0.25910500 0.02288700 1.0
Mo Mo31 1 0.44201600 0.74089500 0.97711300 1.0
Mo Mo32 1 0.44082000 0.50000000 0.50000000 1.0
Mo Mo33 1 0.44082000 0.00000000 0.00000000 1.0
O O34 1 0.98460100 0.43818500 0.96126500 1.0
O O35 1 0.98460100 0.56181500 0.03873500 1.0
O O36 1 0.98460100 0.06181500 0.46126500 1.0
O O37 1 0.98460100 0.93818500 0.53873500 1.0
O O38 1 0.01730100 0.14502200 0.89052600 1.0
O O39 1 0.01730100 0.85497800 0.10947400 1.0
O O40 1 0.01730100 0.35497800 0.39052600 1.0
O O41 1 0.01730100 0.64502200 0.60947400 1.0
O O42 1 0.01144000 0.30526900 0.88081100 1.0
O O43 1 0.01144000 0.69473100 0.11918900 1.0
O O44 1 0.01144000 0.19473100 0.38081100 1.0
O O45 1 0.01144000 0.80526900 0.61918900 1.0
O O46 1 0.99274200 0.42693500 0.78977800 1.0
O O47 1 0.99274200 0.57306500 0.21022200 1.0
O O48 1 0.99274200 0.07306500 0.28977800 1.0
O O49 1 0.99274200 0.92693500 0.71022200 1.0
O O50 1 0.99478100 0.24164700 0.74700600 1.0
O O51 1 0.99478100 0.75835300 0.25299400 1.0
O O52 1 0.99478100 0.25835300 0.24700600 1.0
O O53 1 0.99478100 0.74164700 0.75299400 1.0
O O54 1 0.00001900 0.09552500 0.63060400 1.0
O O55 1 0.00001900 0.90447500 0.36939600 1.0
O O56 1 0.00001900 0.40447500 0.13060400 1.0
O O57 1 0.00001900 0.59552500 0.86939600 1.0
O O58 1 0.01425600 0.37908800 0.63158400 1.0
O O59 1 0.01425600 0.62091200 0.36841600 1.0
O O60 1 0.01425600 0.12091200 0.13158400 1.0
O O61 1 0.01425600 0.87908800 0.86841600 1.0
O O62 1 0.50490400 0.08235400 0.95487200 1.0
O O63 1 0.50490400 0.91764600 0.04512800 1.0
O O64 1 0.50490400 0.41764600 0.45487200 1.0
O O65 1 0.50494800 0.27157300 0.43652600 1.0
O O66 1 0.50490400 0.58235400 0.54512800 1.0
O O67 1 0.50494800 0.77157300 0.06347400 1.0
O O68 1 0.99456900 0.00000000 0.00000000 1.0
O O69 1 0.99456900 0.50000000 0.50000000 1.0
O O70 1 0.50213500 0.95408900 0.92661100 1.0
O O71 1 0.50213500 0.04591100 0.07338900 1.0
O O72 1 0.50213500 0.54591100 0.42661100 1.0
O O73 1 0.50213500 0.45408900 0.57338900 1.0
O O74 1 0.50328900 0.82021400 0.94212400 1.0
O O75 1 0.50328900 0.17978600 0.05787600 1.0
O O76 1 0.50328900 0.67978600 0.44212400 1.0
O O77 1 0.50328900 0.32021400 0.55787600 1.0
O O78 1 0.49337300 0.68063300 0.91747400 1.0
O O79 1 0.49337300 0.31936700 0.08252600 1.0
O O80 1 0.49337300 0.81936700 0.41747400 1.0
O O81 1 0.49337300 0.18063300 0.58252600 1.0
O O82 1 0.49426100 0.53704200 0.94989800 1.0
O O83 1 0.49426100 0.46295800 0.05010200 1.0
O O84 1 0.49426100 0.96295800 0.44989800 1.0
O O85 1 0.49426100 0.03704200 0.55010200 1.0
O O86 1 0.50523300 0.93324800 0.79412800 1.0
O O87 1 0.50523300 0.06675200 0.20587200 1.0
O O88 1 0.50523300 0.56675200 0.29412800 1.0
O O89 1 0.50523300 0.43324800 0.70587200 1.0
O O90 1 0.49862400 0.79605000 0.82179900 1.0
O O91 1 0.49862400 0.20395000 0.17820100 1.0
O O92 1 0.49862400 0.70395000 0.32179900 1.0
O O93 1 0.49862400 0.29605000 0.67820100 1.0
O O94 1 0.49520700 0.65977800 0.79479900 1.0
O O95 1 0.49520700 0.34022200 0.20520100 1.0
O O96 1 0.49520700 0.84022200 0.29479900 1.0
O O97 1 0.49520700 0.15977800 0.70520100 1.0
O O98 1 0.49407900 0.51694200 0.81248400 1.0
O O99 1 0.49407900 0.48305800 0.18751600 1.0
O O100 1 0.49407900 0.98305800 0.31248400 1.0
O O101 1 0.49407900 0.01694200 0.68751600 1.0
O O102 1 0.49907300 0.82984300 0.70560000 1.0
O O103 1 0.49907300 0.17015700 0.29440000 1.0
O O104 1 0.49907300 0.67015700 0.20560000 1.0
O O105 1 0.49907300 0.32984300 0.79440000 1.0
O O106 1 0.51147800 0.71916100 0.66992300 1.0
O O107 1 0.51147800 0.28083900 0.33007700 1.0
O O108 1 0.51147800 0.78083900 0.16992300 1.0
O O109 1 0.51147800 0.21916100 0.83007700 1.0
O O110 1 0.99080900 0.73956500 0.98183700 1.0
O O111 1 0.99080900 0.26043500 0.01816300 1.0
O O112 1 0.99080900 0.76043500 0.48183700 1.0
O O113 1 0.99080900 0.23956500 0.51816300 1.0
O O114 1 0.52379700 0.58066700 0.67268900 1.0
O O115 1 0.52379700 0.41933300 0.32731100 1.0
O O116 1 0.52379700 0.91933300 0.17268900 1.0
O O117 1 0.52379700 0.08066700 0.82731100 1.0
O O118 1 0.50501200 0.90445100 0.62362600 1.0
O O119 1 0.50501200 0.09554900 0.37637400 1.0
O O120 1 0.50501200 0.59554900 0.12362600 1.0
O O121 1 0.50501200 0.40445100 0.87637400 1.0
O O122 1 0.50569900 0.84012700 0.53503900 1.0
O O123 1 0.50569900 0.15987300 0.46496100 1.0
O O124 1 0.50569900 0.65987300 0.03503900 1.0
O O125 1 0.50569900 0.34012700 0.96496100 1.0
O O126 1 0.50494800 0.72842700 0.56347400 1.0
O O127 1 0.50494800 0.22842700 0.93652600 1.0