NbO2
传统材料 TRAMP-ID: mp-1245189 · 空间群: P1 (#1)
基础信息
化学式
NbO2
MP-ID
mp-1245189
元素数
2
位点数
102
密度
5.1851
g/cm³
体积
1,360.04
ų
晶胞参数 a
10.7838
Å
晶胞参数 b
11.1567
Å
晶胞参数 c
11.3697
Å
α 角
94.78
°
β 角
89.35
°
γ 角
93.85
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-2.63857
eV/atom
能量/原子
-9.30431
eV/atom
凸包距离
0.2591
eV/atom
未修正能量
-8.8463
eV/atom
体积/原子
13.33
ų
c/a 比
1.0543
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
2.0402
μB
磁有序
FM
磁性位点数
4
磁化强度/体积
0.001500
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 · 0.667
元素家族
N/A
溶质分数
0.333
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.530
家族
Binary Alloy
基质元素
O · 0.667
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-1245189
参考引用
The crystal structure and related material properties of NbO2 were obtained from the Materials Project database (MP-ID: mp-1245189, 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_NbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.78379565
_cell_length_b 11.15673565
_cell_length_c 11.36968420
_cell_angle_alpha 94.78243478
_cell_angle_beta 89.34906642
_cell_angle_gamma 93.85251291
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbO2
_chemical_formula_sum 'Nb34 O68'
_cell_volume 1360.04343263
_cell_formula_units_Z 34
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
Nb Nb0 1 0.27692216 0.52925302 0.69843349 1.0
Nb Nb1 1 0.06799391 0.98199930 0.42566265 1.0
Nb Nb2 1 0.86011097 0.67420344 0.22566337 1.0
Nb Nb3 1 0.50287594 0.70929969 0.63143141 1.0
Nb Nb4 1 0.66498995 0.79333679 0.23547722 1.0
Nb Nb5 1 0.42299738 0.43378863 0.99674516 1.0
Nb Nb6 1 0.78279454 0.71243893 0.89173213 1.0
Nb Nb7 1 0.19400664 0.67874298 0.12270045 1.0
Nb Nb8 1 0.34260310 0.85520161 0.33404897 1.0
Nb Nb9 1 0.23175880 0.31355685 0.24393043 1.0
Nb Nb10 1 0.97377377 0.38822933 0.06374980 1.0
Nb Nb11 1 0.38095843 0.04805149 0.21061775 1.0
Nb Nb12 1 0.46832984 0.54241481 0.23668116 1.0
Nb Nb13 1 0.68465973 0.41706298 0.24328095 1.0
Nb Nb14 1 0.49744953 0.04764081 0.91579735 1.0
Nb Nb15 1 0.72435483 0.17037466 0.75020978 1.0
Nb Nb16 1 0.45027145 0.70672504 0.86299496 1.0
Nb Nb17 1 0.17598447 0.78646582 0.59024307 1.0
Nb Nb18 1 0.86472791 0.90105147 0.11700672 1.0
Nb Nb19 1 0.54887739 0.44116458 0.54306053 1.0
Nb Nb20 1 0.99281576 0.95269842 0.86541679 1.0
Nb Nb21 1 0.22612220 0.44534919 0.47409570 1.0
Nb Nb22 1 0.22988685 0.18305944 0.93975076 1.0
Nb Nb23 1 0.12772499 0.93731924 0.13195239 1.0
Nb Nb24 1 0.78434782 0.35339655 0.52772260 1.0
Nb Nb25 1 0.50271690 0.99862003 0.54042239 1.0
Nb Nb26 1 0.89969852 0.40992888 0.78157813 1.0
Nb Nb27 1 0.79129805 0.92627610 0.60600509 1.0
Nb Nb28 1 0.73349005 0.12094797 0.08998035 1.0
Nb Nb29 1 0.95573266 0.65042186 0.53363006 1.0
Nb Nb30 1 0.22725875 0.21896410 0.58718812 1.0
Nb Nb31 1 0.43509397 0.27209952 0.73163341 1.0
Nb Nb32 1 0.14695510 0.74872470 0.83029696 1.0
Nb Nb33 1 0.93032865 0.27052576 0.33368485 1.0
O O34 1 0.25628804 0.33416356 0.04850513 1.0
O O35 1 0.61268057 0.31377695 0.64521308 1.0
O O36 1 0.13661147 0.89378541 0.95634226 1.0
O O37 1 0.01636984 0.37007096 0.89500894 1.0
O O38 1 0.70337814 0.96817044 0.18558928 1.0
O O39 1 0.11286833 0.89597948 0.72270969 1.0
O O40 1 0.62966238 0.59511985 0.57271652 1.0
O O41 1 0.98674339 0.94880022 0.25031697 1.0
O O42 1 0.01068302 0.75068105 0.12614220 1.0
O O43 1 0.74654586 0.73383088 0.06470119 1.0
O O44 1 0.84888079 0.03013772 0.74633398 1.0
O O45 1 0.80607823 0.43154630 0.37656111 1.0
O O46 1 0.32343672 0.03911161 0.90894491 1.0
O O47 1 0.05018340 0.29406946 0.17725992 1.0
O O48 1 0.09080744 0.52949145 0.09466356 1.0
O O49 1 0.01719479 0.14570477 0.37179191 1.0
O O50 1 0.85152929 0.76941602 0.62344437 1.0
O O51 1 0.36046852 0.42402675 0.81385899 1.0
O O52 1 0.68345041 0.11338138 0.91828523 1.0
O O53 1 0.67526065 0.07385378 0.58256579 1.0
O O54 1 0.23689701 0.92078950 0.47941015 1.0
O O55 1 0.31001558 0.47679641 0.31528979 1.0
O O56 1 0.94172246 0.62685577 0.36716822 1.0
O O57 1 0.84141706 0.48246281 0.14381066 1.0
O O58 1 0.37537833 0.23025458 0.24353659 1.0
O O59 1 0.44515172 0.25787410 0.91736327 1.0
O O60 1 0.37039435 0.58661864 0.54333580 1.0
O O61 1 0.78475818 0.20863929 0.42626501 1.0
O O62 1 0.34578443 0.56874836 0.10776034 1.0
O O63 1 0.42044551 0.82745267 0.51914597 1.0
O O64 1 0.21797412 0.10131592 0.10536853 1.0
O O65 1 0.88931679 0.49518981 0.61985428 1.0
O O66 1 0.06487474 0.11698265 0.90898833 1.0
O O67 1 0.31767017 0.86940354 0.14831517 1.0
O O68 1 0.50607870 0.88099780 0.89456082 1.0
O O69 1 0.76734426 0.78430185 0.36430342 1.0
O O70 1 0.86201176 0.23843446 0.04601709 1.0
O O71 1 0.21308700 0.71206415 0.28605853 1.0
O O72 1 0.37446875 0.37252436 0.58402391 1.0
O O73 1 0.10474064 0.08741268 0.56904288 1.0
O O74 1 0.21133708 0.00449070 0.29898122 1.0
O O75 1 0.31671993 0.73425016 0.72656174 1.0
O O76 1 0.12172533 0.57381913 0.78465603 1.0
O O77 1 0.47110273 0.01785363 0.36997498 1.0
O O78 1 0.54315754 0.43547342 0.36745730 1.0
O O79 1 0.86629074 0.26364903 0.66249320 1.0
O O80 1 0.15330389 0.37070178 0.63898037 1.0
O O81 1 0.39701057 0.14155682 0.58155307 1.0
O O82 1 0.54970026 0.41184488 0.11407206 1.0
O O83 1 0.47347699 0.73030561 0.27930284 1.0
O O84 1 0.64211537 0.71343831 0.79408744 1.0
O O85 1 0.70828326 0.24377691 0.21713098 1.0
O O86 1 0.52147197 0.07464897 0.09010103 1.0
O O87 1 0.13454250 0.60001050 0.54488976 1.0
O O88 1 0.74837378 0.32871997 0.84154744 1.0
O O89 1 0.27576156 0.70410782 0.94940296 1.0
O O90 1 0.88928287 0.97657066 0.48424663 1.0
O O91 1 0.25343560 0.19707789 0.76917285 1.0
O O92 1 0.83238789 0.55299874 0.86609866 1.0
O O93 1 0.82800244 0.90643408 0.94035011 1.0
O O94 1 0.06845897 0.39863618 0.38369886 1.0
O O95 1 0.66063708 0.60102255 0.23563960 1.0
O O96 1 0.03936442 0.81025804 0.47473827 1.0
O O97 1 0.61149649 0.86648849 0.61938310 1.0
O O98 1 0.95844997 0.75459569 0.84331979 1.0
O O99 1 0.53137787 0.10639777 0.75256905 1.0
O O100 1 0.23275481 0.26031386 0.41945055 1.0
O O101 1 0.51602226 0.57065005 0.93573230 1.0