基础信息
化学式
Zr2N2O
MP-ID
mp-787744
元素数
3
位点数
40
密度
5.5886
g/cm³
体积
538.31
ų
晶胞参数 a
8.8538
Å
晶胞参数 b
8.8800
Å
晶胞参数 c
8.8836
Å
α 角
109.53
°
β 角
109.27
°
γ 角
109.52
°
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 |
|---|---|---|---|
| 12.20 | 7.2546 | 1.3 | (0,1,-1) |
| 12.21 | 7.2500 | 15.9 | (0,1,0) |
| 12.22 | 7.2404 | 19.8 | (1,0,0) |
| 12.24 | 7.2321 | 2.0 | (1,0,-1) |
| 21.19 | 4.1930 | 12.5 | (0,1,-2) |
| 21.22 | 4.1879 | 9.5 | (1,-2,1) |
| 21.22 | 4.1862 | 11.5 | (1,0,-2) |
| 21.23 | 4.1848 | 4.2 | (0,2,-1) |
| 21.24 | 4.1837 | 9.6 | (1,1,0) |
| 21.28 | 4.1749 | 10.8 | (2,-1,-1) |
| 21.29 | 4.1725 | 4.7 | (2,0,-1) |
| 24.54 | 3.6273 | 16.4 | (0,2,-2) |
| 24.56 | 3.6250 | 2.4 | (0,2,0) |
| 24.59 | 3.6202 | 2.3 | (2,0,0) |
| 24.62 | 3.6160 | 2.6 | (2,0,-2) |
| 27.47 | 3.2474 | 3.4 | (1,-2,2) |
| 27.50 | 3.2436 | 1.9 | (2,-1,1) |
| 27.51 | 3.2427 | 3.1 | (1,-2,-1) |
| 27.54 | 3.2388 | 16.1 | (1,2,-2) |
| 27.54 | 3.2387 | 9.5 | (1,2,-1) |
| 27.55 | 3.2378 | 2.7 | (2,-1,-2) |
| 27.57 | 3.2350 | 7.1 | (2,1,-1) |
| 27.58 | 3.2339 | 16.1 | (2,1,-2) |
| 30.17 | 2.9622 | 100.0 | (1,1,1) |
能量属性
形成能/原子
1.08695
eV/atom
能量/原子
-6.65703
eV/atom
凸包距离
3.4065
eV/atom
未修正能量
-6.5196
eV/atom
体积/原子
13.46
ų
c/a 比
1.0034
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
1.5966
μB
磁有序
FM
磁性位点数
1
磁化强度/体积
0.002970
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
Zr · 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
0.406
家族
Zr-rich Multi-Component
基质元素
Zr · 0.400
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-787744
参考引用
The crystal structure and related material properties of Zr2N2O were obtained from the Materials Project database (MP-ID: mp-787744, 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_Zr2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.85381900
_cell_length_b 8.87996651
_cell_length_c 8.88360714
_cell_angle_alpha 109.53115587
_cell_angle_beta 109.26607430
_cell_angle_gamma 109.51897006
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2N2O
_chemical_formula_sum 'Zr16 N16 O8'
_cell_volume 538.30507586
_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
Zr Zr0 1 0.51017900 0.49741200 0.50073200 1.0
Zr Zr1 1 0.28392500 0.83091100 0.46392800 1.0
Zr Zr2 1 0.97220200 0.22206200 0.24929700 1.0
Zr Zr3 1 0.46529100 0.70894700 0.24964600 1.0
Zr Zr4 1 0.22448500 0.17658000 0.03456500 1.0
Zr Zr5 1 0.68228400 0.45688200 0.28548900 1.0
Zr Zr6 1 0.67255900 0.96237800 0.78493100 1.0
Zr Zr7 1 0.32036600 0.53701900 0.71343400 1.0
Zr Zr8 1 0.00029300 0.51255900 0.99527900 1.0
Zr Zr9 1 0.50015500 0.99905200 0.00031800 1.0
Zr Zr10 1 0.32119400 0.04580400 0.21210700 1.0
Zr Zr11 1 0.01782800 0.01729500 0.49091300 1.0
Zr Zr12 1 0.78075100 0.82081000 0.96869100 1.0
Zr Zr13 1 0.03829000 0.78311300 0.75060500 1.0
Zr Zr14 1 0.52815300 0.28132000 0.75016500 1.0
Zr Zr15 1 0.70150400 0.16357200 0.54230800 1.0
N N16 1 0.30140600 0.25941900 0.73370900 1.0
N N17 1 0.99544500 0.96582100 0.27208500 1.0
N N18 1 0.80264000 0.07880300 0.96833000 1.0
N N19 1 0.42556000 0.68849600 0.03965100 1.0
N N20 1 0.01811600 0.78688000 0.46996900 1.0
N N21 1 0.78053100 0.30792400 0.22985600 1.0
N N22 1 0.98074900 0.20776800 0.53347800 1.0
N N23 1 0.51223500 0.50000500 0.22830400 1.0
N N24 1 0.45945000 0.00198500 0.76842900 1.0
N N25 1 0.19738800 0.92789000 0.03062800 1.0
N N26 1 0.57650800 0.31479900 0.95586700 1.0
N N27 1 0.74526000 0.51847700 0.01453100 1.0
N N28 1 0.21436500 0.68092500 0.77416700 1.0
N N29 1 0.81180100 0.04913600 0.45732100 1.0
N N30 1 0.17776900 0.93652100 0.54840900 1.0
N N31 1 0.56437900 0.29431600 0.48540100 1.0
O O32 1 0.69817000 0.75125700 0.26357400 1.0
O O33 1 0.82581100 0.30799500 0.72642500 1.0
O O34 1 0.42542500 0.70078100 0.51835900 1.0
O O35 1 0.48060600 0.49843100 0.77645900 1.0
O O36 1 0.26043000 0.48324900 0.98055700 1.0
O O37 1 0.18680200 0.69598900 0.27055600 1.0
O O38 1 0.53570200 0.98780800 0.23662100 1.0
O O39 1 0.00399500 0.03961300 0.72490500 1.0
