基础信息
化学式
Hf2N2O
MP-ID
mp-787619
元素数
3
位点数
40
密度
10.3905
g/cm³
体积
512.67
ų
晶胞参数 a
8.7273
Å
晶胞参数 b
8.7301
Å
晶胞参数 c
8.7321
Å
α 角
109.54
°
β 角
109.34
°
γ 角
109.45
°
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 |
|---|---|---|---|
| 12.40 | 7.1361 | 12.7 | (1,0,0) |
| 12.41 | 7.1319 | 3.7 | (0,1,-1) |
| 12.41 | 7.1297 | 11.0 | (0,1,0) |
| 12.43 | 7.1221 | 10.0 | (1,0,-1) |
| 17.57 | 5.0481 | 1.2 | (1,-1,1) |
| 21.57 | 4.1196 | 16.2 | (0,1,-2) |
| 21.57 | 4.1195 | 7.0 | (1,1,0) |
| 21.58 | 4.1172 | 7.0 | (1,-2,1) |
| 21.59 | 4.1160 | 4.3 | (0,2,-1) |
| 21.60 | 4.1150 | 2.5 | (1,1,-2) |
| 21.60 | 4.1147 | 4.2 | (2,0,-1) |
| 21.60 | 4.1146 | 9.5 | (1,0,-2) |
| 21.61 | 4.1116 | 9.0 | (2,-1,-1) |
| 24.96 | 3.5680 | 1.5 | (2,0,0) |
| 24.97 | 3.5660 | 11.7 | (0,2,-2) |
| 24.98 | 3.5649 | 3.6 | (0,2,0) |
| 25.01 | 3.5611 | 1.8 | (2,0,-2) |
| 27.95 | 3.1928 | 1.9 | (2,-1,1) |
| 27.96 | 3.1917 | 2.7 | (1,-2,2) |
| 27.98 | 3.1892 | 5.5 | (2,1,-1) |
| 27.98 | 3.1889 | 13.0 | (1,2,-1) |
| 27.99 | 3.1880 | 14.2 | (1,2,-2) |
| 28.00 | 3.1869 | 8.8 | (2,1,-2) |
| 28.00 | 3.1868 | 2.6 | (1,-2,-1) |
能量属性
形成能/原子
1.26181
eV/atom
能量/原子
-7.04597
eV/atom
凸包距离
3.7762
eV/atom
未修正能量
-6.9086
eV/atom
体积/原子
12.82
ų
c/a 比
1.0006
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
0.7634
μB
磁有序
FM
磁性位点数
1
磁化强度/体积
0.001490
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
Hf · 0.400
元素家族
N/A
溶质分数
0.600
间隙分数
0.400
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.241
家族
Hf-rich Multi-Component
基质元素
Hf · 0.400
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-787619
参考引用
The crystal structure and related material properties of Hf2N2O were obtained from the Materials Project database (MP-ID: mp-787619, 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_Hf2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72729400
_cell_length_b 8.73006954
_cell_length_c 8.73213385
_cell_angle_alpha 109.53915279
_cell_angle_beta 109.34299859
_cell_angle_gamma 109.44867378
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2N2O
_chemical_formula_sum 'Hf16 N16 O8'
_cell_volume 512.67015972
_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
Hf Hf0 1 0.45925700 0.70215500 0.25846400 1.0
Hf Hf1 1 0.01500600 0.01824400 0.48844300 1.0
Hf Hf2 1 0.71281900 0.16789800 0.53782700 1.0
Hf Hf3 1 0.78087600 0.81196700 0.96987100 1.0
Hf Hf4 1 0.69020800 0.47754000 0.27780000 1.0
Hf Hf5 1 0.68736100 0.97303400 0.78317900 1.0
Hf Hf6 1 0.50315800 0.00770800 0.99037800 1.0
Hf Hf7 1 0.51416300 0.52336100 0.49372200 1.0
Hf Hf8 1 0.97253000 0.47811900 0.01243600 1.0
Hf Hf9 1 0.96435900 0.21695900 0.25161500 1.0
Hf Hf10 1 0.02185400 0.76243500 0.76215000 1.0
Hf Hf11 1 0.32417200 0.54198800 0.70945800 1.0
Hf Hf12 1 0.32163900 0.03991000 0.21374800 1.0
Hf Hf13 1 0.20871400 0.16851400 0.04152200 1.0
Hf Hf14 1 0.29021100 0.82532400 0.45932700 1.0
Hf Hf15 1 0.53798900 0.29180300 0.74709700 1.0
N N16 1 0.97356200 0.20292400 0.53601300 1.0
N N17 1 0.21768200 0.68307900 0.77283200 1.0
N N18 1 0.42845500 0.68562300 0.04180200 1.0
N N19 1 0.69994100 0.74458600 0.26530400 1.0
N N20 1 0.58574900 0.31954300 0.95170700 1.0
N N21 1 0.53233300 0.98827800 0.23756600 1.0
N N22 1 0.29197000 0.24554700 0.74109500 1.0
N N23 1 0.81605500 0.05295100 0.45689300 1.0
N N24 1 0.78589200 0.31961100 0.22590500 1.0
N N25 1 0.19609000 0.92539100 0.03213400 1.0
N N26 1 0.43276600 0.70695000 0.51718700 1.0
N N27 1 0.75169000 0.52546800 0.00983700 1.0
N N28 1 0.81920400 0.30477100 0.72617800 1.0
N N29 1 0.51247900 0.49950700 0.22707800 1.0
N N30 1 0.01866800 0.79587200 0.46828000 1.0
N N31 1 0.00106700 0.97005600 0.27046400 1.0
O O32 1 0.00478500 0.03473800 0.72305700 1.0
O O33 1 0.48760700 0.50038100 0.77483600 1.0
O O34 1 0.17210500 0.68560900 0.27520100 1.0
O O35 1 0.55802100 0.28238100 0.48870100 1.0
O O36 1 0.25871700 0.48577400 0.98101700 1.0
O O37 1 0.80051500 0.07660100 0.97116700 1.0
O O38 1 0.46551900 0.00788200 0.76372400 1.0
O O39 1 0.18480900 0.94951900 0.54498800 1.0
