基础信息
化学式
Nb40N21O16
MP-ID
mp-685674
元素数
3
位点数
77
密度
7.1264
g/cm³
体积
994.13
ų
晶胞参数 a
6.0827
Å
晶胞参数 b
7.0638
Å
晶胞参数 c
25.0855
Å
α 角
88.73
°
β 角
88.35
°
γ 角
67.34
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
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 |
|---|---|---|---|
| 13.59 | 6.5178 | 4.7 | (0,1,0) |
| 14.13 | 6.2683 | 2.6 | (0,0,4) |
| 15.79 | 5.6116 | 3.2 | (1,0,0) |
| 16.40 | 5.4038 | 6.0 | (1,1,0) |
| 19.77 | 4.4910 | 2.2 | (0,1,-4) |
| 21.48 | 4.1361 | 1.1 | (1,0,-4) |
| 27.37 | 3.2589 | 2.9 | (0,2,0) |
| 28.38 | 3.1445 | 6.7 | (1,-1,4) |
| 28.57 | 3.1242 | 14.3 | (1,-1,-4) |
| 29.19 | 3.0595 | 7.9 | (1,2,4) |
| 29.42 | 3.0364 | 38.3 | (2,1,0) |
| 29.86 | 2.9922 | 15.3 | (1,2,-4) |
| 30.77 | 2.9059 | 1.6 | (0,2,4) |
| 31.52 | 2.8380 | 78.0 | (0,1,8) |
| 31.83 | 2.8114 | 82.2 | (0,1,-8) |
| 31.90 | 2.8058 | 22.0 | (2,0,0) |
| 32.38 | 2.7647 | 57.5 | (2,1,4) |
| 32.41 | 2.7623 | 9.6 | (1,0,8) |
| 32.58 | 2.7486 | 6.4 | (1,1,8) |
| 33.04 | 2.7111 | 28.9 | (1,0,-8) |
| 33.16 | 2.7019 | 27.5 | (2,2,0) |
| 33.16 | 2.7017 | 39.8 | (2,1,-4) |
| 33.50 | 2.6752 | 23.9 | (1,1,-8) |
| 34.74 | 2.5822 | 16.0 | (2,0,4) |
能量属性
形成能/原子
-1.15636
eV/atom
能量/原子
-9.70601
eV/atom
凸包距离
0.4973
eV/atom
未修正能量
-9.5633
eV/atom
体积/原子
12.91
ų
c/a 比
4.1241
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
0.0006
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
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 · 0.519
元素家族
N/A
溶质分数
0.481
间隙分数
0.273
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.452
家族
Interstitial Alloy
基质元素
Nb · 0.519
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-685674
参考引用
The crystal structure and related material properties of Nb40N21O16 were obtained from the Materials Project database (MP-ID: mp-685674, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Nb40N21O16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08273400
_cell_length_b 7.06377933
_cell_length_c 25.08547915
_cell_angle_alpha 88.72594157
_cell_angle_beta 88.34804428
_cell_angle_gamma 67.33520083
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb40N21O16
_chemical_formula_sum 'Nb40 N21 O16'
_cell_volume 994.12738586
_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 0.31834000 0.02061500 0.83103900 1.0
Nb Nb1 1 0.30447300 0.05418800 0.57753700 1.0
Nb Nb2 1 0.33231400 0.02513000 0.32927100 1.0
Nb Nb3 1 0.31801900 0.00192200 0.07769000 1.0
Nb Nb4 1 0.17804100 0.80466000 0.93607500 1.0
Nb Nb5 1 0.19264300 0.81192800 0.68439500 1.0
Nb Nb6 1 0.64067300 0.05028900 0.93721000 1.0
Nb Nb7 1 0.62116500 0.06701200 0.68622000 1.0
Nb Nb8 1 0.64328000 0.02015700 0.42270400 1.0
Nb Nb9 1 0.63541400 0.02592600 0.17907400 1.0
Nb Nb10 1 0.66941400 0.61068400 0.00161000 1.0
Nb Nb11 1 0.68675100 0.61832900 0.75122000 1.0
Nb Nb12 1 0.70136100 0.58670600 0.25064600 1.0
Nb Nb13 1 0.71270500 0.57731700 0.49889000 1.0
Nb Nb14 1 0.69650800 0.58988100 0.87497300 1.0
Nb Nb15 1 0.71046600 0.57685200 0.37284500 1.0
Nb Nb16 1 0.71091400 0.58973600 0.62296000 1.0
Nb Nb17 1 0.69757900 0.57457500 0.12493300 1.0
Nb Nb18 1 0.00179000 0.80226300 0.81259300 1.0
Nb Nb19 1 0.03778100 0.77943200 0.56354900 1.0
Nb Nb20 1 0.02246700 0.78765200 0.31416700 1.0
Nb Nb21 1 0.99895300 0.79081000 0.06087600 1.0
Nb Nb22 1 0.82749600 0.21646700 0.81133200 1.0
Nb Nb23 1 0.79471200 0.20509400 0.56531400 1.0
Nb Nb24 1 0.81623100 0.19877200 0.31169500 1.0
Nb Nb25 1 0.21568500 0.79979900 0.43691800 1.0
Nb Nb26 1 0.18498100 0.79395700 0.18563000 1.0
Nb Nb27 1 0.99614400 0.22040400 0.93737000 1.0
Nb Nb28 1 0.99061400 0.22178500 0.68802600 1.0
Nb Nb29 1 0.98618200 0.20676100 0.43756000 1.0
Nb Nb30 1 0.98955100 0.20494700 0.18716100 1.0
Nb Nb31 1 0.31203600 0.42378400 0.87646400 1.0
Nb Nb32 1 0.29526700 0.42990200 0.62743800 1.0
Nb Nb33 1 0.29962200 0.42128200 0.37652700 1.0
Nb Nb34 1 0.30198100 0.41403000 0.12541500 1.0
Nb Nb35 1 0.29819900 0.41496700 0.00093200 1.0
Nb Nb36 1 0.30041300 0.41330900 0.75009000 1.0
Nb Nb37 1 0.30186100 0.39798700 0.49561900 1.0
Nb Nb38 1 0.29974300 0.40219600 0.24772000 1.0
Nb Nb39 1 0.81830600 0.20372700 0.06050800 1.0
N N40 1 0.35301600 0.73521200 0.60815100 1.0
N N41 1 0.34290800 0.72153100 0.35877200 1.0
N N42 1 0.32752400 0.70984800 0.11081500 1.0
N N43 1 0.66286700 0.30930100 0.98755700 1.0
N N44 1 0.66956300 0.29581800 0.88839000 1.0
N N45 1 0.65316100 0.31638400 0.64088400 1.0
N N46 1 0.66524600 0.31891500 0.73935200 1.0
N N47 1 0.66380400 0.29105600 0.38820100 1.0
N N48 1 0.66002600 0.26110100 0.48756900 1.0
N N49 1 0.66268100 0.28356600 0.13752100 1.0
N N50 1 0.66086500 0.28328400 0.23720600 1.0
N N51 1 0.32874800 0.72258000 0.85952600 1.0
N N52 1 0.31706000 0.73762300 0.01200200 1.0
N N53 1 0.13843500 0.21586700 0.76324900 1.0
N N54 1 0.05214300 0.27953900 0.51377900 1.0
N N55 1 0.08047600 0.25783500 0.26304300 1.0
N N56 1 0.12876500 0.21837100 0.01252600 1.0
N N57 1 0.05673600 0.31488500 0.86068000 1.0
N N58 1 0.03995600 0.31410100 0.60974900 1.0
N N59 1 0.05559800 0.29642500 0.36052700 1.0
N N60 1 0.05428700 0.29408500 0.10981700 1.0
O O61 1 0.35185900 0.66060500 0.51051700 1.0
O O62 1 0.33932000 0.68756600 0.25915400 1.0
O O63 1 0.67603000 0.96460800 0.59478600 1.0
O O64 1 0.61554600 0.94744000 0.76719400 1.0
O O65 1 0.55397500 0.93045800 0.25301400 1.0
O O66 1 0.61637600 0.95002200 0.01646600 1.0
O O67 1 0.87298500 0.78674200 0.89124700 1.0
O O68 1 0.98199700 0.69383200 0.64086400 1.0
O O69 1 0.94197500 0.72457700 0.39258700 1.0
O O70 1 0.90224100 0.74917100 0.14202800 1.0
O O71 1 0.97761100 0.66408600 0.98693000 1.0
O O72 1 0.98954700 0.67380500 0.73878500 1.0
O O73 1 0.96909600 0.69991700 0.48998300 1.0
O O74 1 0.97993300 0.67491300 0.24016900 1.0
O O75 1 0.32742400 0.73600800 0.75980000 1.0
O O76 1 0.49813800 0.92369200 0.48968400 1.0
