基础信息
化学式
Nb40(NO)17
MP-ID
mp-676894
元素数
3
位点数
74
密度
7.9112
g/cm³
体积
887.11
ų
晶胞参数 a
3.1887
Å
晶胞参数 b
3.1887
Å
晶胞参数 c
124.7880
Å
α 角
59.26
°
β 角
59.26
°
γ 角
60.00
°
空间群
R3m
点群
3m
晶体系统
Trigonal
Bravais 格子
hR
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 |
|---|---|---|---|
| 0.88 | 100.7418 | 77.4 | (0,0,1) |
| 1.75 | 50.3709 | 8.1 | (0,0,2) |
| 34.58 | 2.5937 | 46.1 | (1,1,40) |
| 34.58 | 2.5937 | 46.1 | (0,1,0) |
| 34.58 | 2.5937 | 46.1 | (1,0,0) |
| 35.65 | 2.5185 | 41.5 | (0,0,40) |
| 40.46 | 2.2294 | 100.0 | (1,0,40) |
| 40.46 | 2.2294 | 50.0 | (1,1,0) |
| 57.83 | 1.5944 | 16.6 | (1,2,40) |
| 57.83 | 1.5944 | 16.6 | (2,1,40) |
| 57.83 | 1.5944 | 16.6 | (1,-1,0) |
| 59.27 | 1.5591 | 14.8 | (1,1,80) |
| 59.27 | 1.5591 | 29.6 | (1,0,-40) |
| 69.16 | 1.3583 | 6.3 | (0,2,40) |
| 69.16 | 1.3583 | 6.3 | (2,0,40) |
| 69.16 | 1.3583 | 6.3 | (2,2,40) |
| 69.82 | 1.3471 | 11.9 | (2,1,80) |
| 69.82 | 1.3471 | 11.9 | (1,-1,40) |
| 69.82 | 1.3471 | 11.9 | (2,1,0) |
| 71.12 | 1.3256 | 5.4 | (1,0,80) |
| 71.12 | 1.3256 | 5.4 | (0,1,80) |
| 71.12 | 1.3256 | 5.4 | (1,1,-40) |
| 72.95 | 1.2969 | 7.9 | (2,2,80) |
| 72.95 | 1.2969 | 7.9 | (0,2,0) |
能量属性
形成能/原子
-1.12594
eV/atom
能量/原子
-9.63835
eV/atom
凸包距离
0.5419
eV/atom
未修正能量
-9.4805
eV/atom
体积/原子
11.99
ų
c/a 比
39.1341
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
0.0073
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000010
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
Nb · 0.541
元素家族
N/A
溶质分数
0.459
间隙分数
0.230
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.459
家族
Interstitial Alloy
基质元素
Nb · 0.541
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-676894
参考引用
The crystal structure and related material properties of Nb40(NO)17 were obtained from the Materials Project database (MP-ID: mp-676894, 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_Nb40(NO)17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18873076
_cell_length_b 3.18873097
_cell_length_c 124.78800387
_cell_angle_alpha 59.26465023
_cell_angle_beta 59.26464801
_cell_angle_gamma 59.99996683
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb40(NO)17
_chemical_formula_sum 'Nb40 N17 O17'
_cell_volume 887.10669412
_cell_formula_units_Z 1
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 0.99849573 0.99849573 0.00011267 1.0
Nb Nb1 1 0.01421460 0.01421460 0.02393395 1.0
Nb Nb2 1 0.98498788 0.98498788 0.05112577 1.0
Nb Nb3 1 0.98629940 0.98629940 0.10102709 1.0
Nb Nb4 1 0.01437982 0.01437982 0.07392224 1.0
Nb Nb5 1 0.01422741 0.01422741 0.12393318 1.0
Nb Nb6 1 0.98639232 0.98639232 0.15102067 1.0
Nb Nb7 1 0.01384997 0.01384997 0.17396099 1.0
Nb Nb8 1 0.98672176 0.98672176 0.20099590 1.0
Nb Nb9 1 0.01318708 0.01318708 0.22401095 1.0
Nb Nb10 1 0.01688634 0.01688634 0.27373349 1.0
Nb Nb11 1 0.98492858 0.98492858 0.25113041 1.0
Nb Nb12 1 0.00042427 0.00042427 0.29996839 1.0
Nb Nb13 1 0.00115940 0.00115940 0.32491298 1.0
Nb Nb14 1 0.00066491 0.00066491 0.34995003 1.0
Nb Nb15 1 -0.00004986 -0.00004986 0.37500357 1.0
Nb Nb16 1 0.99979706 0.99979706 0.40001531 1.0
Nb Nb17 1 0.99951345 0.99951345 0.42503667 1.0
Nb Nb18 1 0.99977367 0.99977367 0.45001741 1.0
Nb Nb19 1 0.00024073 0.00024073 0.47498186 1.0
Nb Nb20 1 0.99944820 0.99944820 0.52504138 1.0
Nb Nb21 1 0.00000333 0.00000333 0.49999983 1.0
Nb Nb22 1 0.99753060 0.99753060 0.55018527 1.0
Nb Nb23 1 0.98220751 0.98220751 0.57633444 1.0
Nb Nb24 1 0.00053076 0.00053076 0.59996031 1.0
Nb Nb25 1 0.99802684 0.99802684 0.62514809 1.0
Nb Nb26 1 0.00011135 0.00011135 0.64999175 1.0
Nb Nb27 1 -0.00001605 -0.00001605 0.67500138 1.0
Nb Nb28 1 0.00055087 0.00055087 0.69995880 1.0
Nb Nb29 1 0.99983173 0.99983173 0.72501254 1.0
Nb Nb30 1 0.00014594 0.00014594 0.74998879 1.0
Nb Nb31 1 -0.00004015 -0.00004015 0.77500344 1.0
Nb Nb32 1 0.99984057 0.99984057 0.80001175 1.0
Nb Nb33 1 -0.00002226 -0.00002226 0.82500184 1.0
Nb Nb34 1 0.00059331 0.00059331 0.84995480 1.0
Nb Nb35 1 0.99945713 0.99945713 0.87504118 1.0
Nb Nb36 1 0.00004396 0.00004396 0.89999748 1.0
Nb Nb37 1 0.99725731 0.99725731 0.95020590 1.0
Nb Nb38 1 0.00132483 0.00132483 0.92490065 1.0
Nb Nb39 1 0.99872926 0.99872926 0.97509537 1.0
N N40 1 0.50474623 0.50474623 0.58714384 1.0
N N41 1 0.50327726 0.50327726 0.61225429 1.0
N N42 1 0.50002159 0.50002159 0.63749816 1.0
N N43 1 0.50003601 0.50003601 0.66249714 1.0
N N44 1 0.50008309 0.50008309 0.68749370 1.0
N N45 1 0.49986517 0.49986517 0.71251001 1.0
N N46 1 0.50000987 0.50000987 0.73749960 1.0
N N47 1 0.50003789 0.50003789 0.76249704 1.0
N N48 1 0.49996096 0.49996096 0.78750283 1.0
N N49 1 0.49980172 0.49980172 0.81251486 1.0
N N50 1 0.50019756 0.50019756 0.83748549 1.0
N N51 1 0.49969813 0.49969813 0.86252255 1.0
N N52 1 0.49985047 0.49985047 0.88751052 1.0
N N53 1 0.50016568 0.50016568 0.91248748 1.0
N N54 1 0.49997245 0.49997245 0.93750220 1.0
N N55 1 0.49753067 0.49753067 0.96268513 1.0
N N56 1 0.49514256 0.49514256 0.98786426 1.0
O O57 1 0.49970803 0.49970803 0.03752176 1.0
O O58 1 0.50007009 0.50007009 0.08749473 1.0
O O59 1 0.50017997 0.50017997 0.13748660 1.0
O O60 1 0.49994722 0.49994722 0.18750407 1.0
O O61 1 0.50031828 0.50031828 0.23747625 1.0
O O62 1 0.50424007 0.50424007 0.28718134 1.0
O O63 1 0.49622217 0.49622217 0.31278300 1.0
O O64 1 0.50083917 0.50083917 0.33743754 1.0
O O65 1 0.50028203 0.50028203 0.36247924 1.0
O O66 1 0.50030246 0.50030246 0.38747754 1.0
O O67 1 0.49976609 0.49976609 0.41251683 1.0
O O68 1 0.50006626 0.50006626 0.43749429 1.0
O O69 1 0.49991173 0.49991173 0.46250591 1.0
O O70 1 0.49977395 0.49977395 0.48751741 1.0
O O71 1 0.49981450 0.49981450 0.51251455 1.0
O O72 1 0.50181636 0.50181636 0.53736404 1.0
O O73 1 0.50469477 0.50469477 0.56214729 1.0
