基础信息
化学式
Zr2N2O
MP-ID
mp-854026
元素数
3
位点数
40
密度
5.5829
g/cm³
体积
538.86
ų
晶胞参数 a
8.8793
Å
晶胞参数 b
8.8756
Å
晶胞参数 c
8.8808
Å
α 角
109.60
°
β 角
109.44
°
γ 角
109.36
°
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 | 7.2569 | 15.1 | (1,0,0) |
| 12.20 | 7.2548 | 1.0 | (0,1,-1) |
| 12.21 | 7.2493 | 4.1 | (1,0,-1) |
| 12.21 | 7.2468 | 16.9 | (0,1,0) |
| 17.28 | 5.1327 | 1.1 | (1,1,-1) |
| 21.21 | 4.1887 | 5.5 | (2,0,-1) |
| 21.21 | 4.1885 | 16.6 | (1,1,0) |
| 21.22 | 4.1872 | 10.9 | (0,1,-2) |
| 21.22 | 4.1870 | 5.8 | (0,2,-1) |
| 21.23 | 4.1852 | 8.9 | (1,-2,1) |
| 21.24 | 4.1831 | 14.1 | (1,0,-2) |
| 21.25 | 4.1820 | 8.6 | (2,-1,-1) |
| 24.53 | 3.6284 | 1.7 | (2,0,0) |
| 24.54 | 3.6274 | 11.3 | (0,2,-2) |
| 24.56 | 3.6246 | 1.1 | (2,0,-2) |
| 24.57 | 3.6234 | 2.3 | (0,2,0) |
| 27.48 | 3.2462 | 7.8 | (2,1,-1) |
| 27.48 | 3.2457 | 16.3 | (1,2,-2) |
| 27.48 | 3.2456 | 10.8 | (2,1,-2) |
| 27.49 | 3.2449 | 7.7 | (1,2,-1) |
| 27.49 | 3.2442 | 2.2 | (2,-1,1) |
| 27.50 | 3.2436 | 2.6 | (1,-2,2) |
| 27.55 | 3.2379 | 3.9 | (2,-1,-2) |
| 27.55 | 3.2373 | 2.2 | (1,-2,-1) |
能量属性
形成能/原子
1.33135
eV/atom
能量/原子
-6.41263
eV/atom
凸包距离
3.6509
eV/atom
未修正能量
-6.2752
eV/atom
体积/原子
13.47
ų
c/a 比
1.0002
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
0.1535
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000280
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-854026
参考引用
The crystal structure and related material properties of Zr2N2O were obtained from the Materials Project database (MP-ID: mp-854026, 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 8.87927400
_cell_length_b 8.87558432
_cell_length_c 8.88080171
_cell_angle_alpha 109.60125024
_cell_angle_beta 109.44376037
_cell_angle_gamma 109.35556690
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2N2O
_chemical_formula_sum 'Zr16 N16 O8'
_cell_volume 538.85667484
_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 0.71085000 0.17904500 0.03318000 1.0
Zr Zr1 1 0.99603700 0.99672500 0.99665500 1.0
Zr Zr2 1 0.04696700 0.79716800 0.24434500 1.0
Zr Zr3 1 0.48595900 0.98897000 0.50250000 1.0
Zr Zr4 1 0.51220100 0.50669700 0.98979400 1.0
Zr Zr5 1 0.46106700 0.71071600 0.75045500 1.0
Zr Zr6 1 0.30965100 0.01952900 0.72125600 1.0
Zr Zr7 1 0.33595200 0.55407500 0.21079500 1.0
Zr Zr8 1 0.77697200 0.81482300 0.46843700 1.0
Zr Zr9 1 0.20214100 0.17212700 0.54138200 1.0
Zr Zr10 1 0.68248900 0.96168800 0.29040700 1.0
Zr Zr11 1 0.68875800 0.47498500 0.77899700 1.0
Zr Zr12 1 0.99363500 0.48147700 0.50947200 1.0
Zr Zr13 1 0.97136200 0.22120700 0.74560600 1.0
Zr Zr14 1 0.54108800 0.29111400 0.25001700 1.0
Zr Zr15 1 0.28831700 0.82370900 0.95865700 1.0
N N16 1 0.20951300 0.67646300 0.27604500 1.0
N N17 1 0.99880200 0.03092400 0.22872100 1.0
N N18 1 0.49032900 0.50174500 0.27093000 1.0
N N19 1 0.18589900 0.69639200 0.77127500 1.0
N N20 1 0.51011700 0.49919000 0.72726200 1.0
N N21 1 0.25625800 0.48624800 0.48417600 1.0
N N22 1 0.55489900 0.28306800 0.98905700 1.0
N N23 1 0.81905500 0.30730200 0.22771900 1.0
N N24 1 0.99801700 0.96280700 0.77386700 1.0
N N25 1 0.02868900 0.80119200 0.96442400 1.0
N N26 1 0.42074300 0.68210100 0.54746600 1.0
N N27 1 0.69962900 0.74973300 0.76372000 1.0
N N28 1 0.53903400 0.99260300 0.73625900 1.0
N N29 1 0.81876500 0.05778800 0.95522100 1.0
N N30 1 0.19587600 0.92296800 0.53399700 1.0
N N31 1 0.77652800 0.31030400 0.73123000 1.0
O O32 1 0.81095800 0.07976000 0.46391600 1.0
O O33 1 0.17143600 0.93575500 0.05194000 1.0
O O34 1 0.46813900 0.01830500 0.25794900 1.0
O O35 1 0.58755000 0.32404900 0.45167200 1.0
O O36 1 0.28900700 0.24495100 0.24232000 1.0
O O37 1 0.97654800 0.20641500 0.03449400 1.0
O O38 1 0.75196800 0.52629100 0.50848700 1.0
O O39 1 0.43879500 0.70958900 0.01589700 1.0
