基础信息
化学式
Na3NiN2
MP-ID
mp-1245998
元素数
3
位点数
48
密度
3.3208
g/cm³
体积
622.76
ų
晶胞参数 a
9.3178
Å
晶胞参数 b
10.7593
Å
晶胞参数 c
10.7593
Å
α 角
90.00
°
β 角
125.26
°
γ 角
54.74
°
空间群
Ia-3
点群
m-3
晶体系统
Cubic
Bravais 格子
cI
稳定性
No
堆积分数
0.6802
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 |
|---|---|---|---|
| 16.48 | 5.3797 | 16.2 | (1,0,0) |
| 20.22 | 4.3925 | 6.2 | (2,1,-1) |
| 20.22 | 4.3925 | 67.8 | (1,1,1) |
| 28.74 | 3.1059 | 11.5 | (3,2,-2) |
| 28.74 | 3.1059 | 3.8 | (1,2,-2) |
| 31.10 | 2.8755 | 44.1 | (3,2,-1) |
| 31.10 | 2.8755 | 14.7 | (3,3,-2) |
| 33.31 | 2.6898 | 100.0 | (2,0,0) |
| 35.40 | 2.5360 | 39.2 | (3,1,-1) |
| 37.38 | 2.4059 | 4.8 | (1,0,2) |
| 39.28 | 2.2939 | 6.2 | (4,3,-2) |
| 42.86 | 2.1101 | 90.1 | (3,1,0) |
| 46.21 | 1.9644 | 1.3 | (3,2,1) |
| 47.82 | 1.9020 | 67.8 | (4,4,0) |
| 47.82 | 1.9020 | 13.6 | (4,4,-4) |
| 49.39 | 1.8452 | 12.4 | (5,3,-3) |
| 50.92 | 1.7932 | 1.2 | (3,0,0) |
| 50.92 | 1.7932 | 2.5 | (1,4,-2) |
| 52.42 | 1.7454 | 33.6 | (4,1,-1) |
| 52.42 | 1.7454 | 6.7 | (2,5,-2) |
| 53.89 | 1.7012 | 1.2 | (2,0,2) |
| 55.34 | 1.6602 | 16.1 | (5,4,-1) |
| 55.34 | 1.6602 | 1.5 | (4,5,-4) |
| 58.15 | 1.5864 | 8.4 | (4,3,1) |
能量属性
形成能/原子
0.38570
eV/atom
能量/原子
-6.43626
eV/atom
凸包距离
0.4599
eV/atom
未修正能量
-3.9884
eV/atom
体积/原子
12.97
ų
c/a 比
1.1547
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
4.2272
μB
磁有序
FM
磁性位点数
8
磁化强度/体积
0.006790
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
Na · 0.500
元素家族
N/A
溶质分数
0.500
间隙分数
0.333
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.318
家族
Interstitial Alloy
基质元素
Na · 0.500
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-1245998
参考引用
The crystal structure and related material properties of Na3NiN2 were obtained from the Materials Project database (MP-ID: mp-1245998, 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_Na3NiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.31783000
_cell_length_b 10.75930263
_cell_length_c 10.75930262
_cell_angle_alpha 89.99999752
_cell_angle_beta 125.26438797
_cell_angle_gamma 54.73561207
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3NiN2
_chemical_formula_sum 'Na24 Ni8 N16'
_cell_volume 622.76245157
_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
Na Na0 1 0.19099500 0.06249800 0.95348100 1.0
Na Na1 1 0.80900500 0.75349300 0.54651900 1.0
Na Na2 1 0.80900500 0.43750200 0.76248600 1.0
Na Na3 1 0.19099500 0.74650700 0.73751400 1.0
Na Na4 1 0.28403300 0.76248600 0.30001200 1.0
Na Na5 1 0.71596700 0.73751400 0.01597900 1.0
Na Na6 1 0.28403300 0.95348100 0.48402100 1.0
Na Na7 1 0.71596700 0.54651900 0.19998800 1.0
Na Na8 1 0.68400900 0.01597900 0.74650700 1.0
Na Na9 1 0.68400900 0.30001200 0.43750200 1.0
Na Na10 1 0.31599100 0.19998800 0.75349300 1.0
Na Na11 1 0.31599100 0.48402100 0.06249800 1.0
Na Na12 1 0.80900500 0.93750200 0.04651900 1.0
Na Na13 1 0.19099500 0.24650700 0.45348100 1.0
Na Na14 1 0.19099500 0.56249800 0.23751400 1.0
Na Na15 1 0.80900500 0.25349300 0.26248600 1.0
Na Na16 1 0.71596700 0.23751400 0.69998800 1.0
Na Na17 1 0.28403300 0.26248600 0.98402100 1.0
Na Na18 1 0.71596700 0.04651900 0.51597900 1.0
Na Na19 1 0.28403300 0.45348100 0.80001200 1.0
Na Na20 1 0.31599100 0.98402100 0.25349300 1.0
Na Na21 1 0.31599100 0.69998800 0.56249800 1.0
Na Na22 1 0.68400900 0.80001200 0.24650700 1.0
Na Na23 1 0.68400900 0.51597900 0.93750200 1.0
Ni Ni24 1 0.20313200 0.00000000 0.70313200 1.0
Ni Ni25 1 0.79686800 0.70313200 0.79686800 1.0
Ni Ni26 1 0.79686800 0.50000000 0.50000000 1.0
Ni Ni27 1 0.20313200 0.79686800 0.00000000 1.0
Ni Ni28 1 0.79686800 0.00000000 0.29686800 1.0
Ni Ni29 1 0.20313200 0.29686800 0.20313200 1.0
Ni Ni30 1 0.20313200 0.50000000 0.50000000 1.0
Ni Ni31 1 0.79686800 0.20313200 0.00000000 1.0
N N32 1 0.00000000 0.00000000 0.50000000 1.0
N N33 1 0.00000000 0.50000000 0.00000000 1.0
N N34 1 0.00000000 0.50000000 0.50000000 1.0
N N35 1 0.00000000 0.00000000 0.00000000 1.0
N N36 1 0.50000000 0.93305400 0.75000000 1.0
N N37 1 0.50000000 0.56694600 0.25000000 1.0
N N38 1 0.00000000 0.25000000 0.68305400 1.0
N N39 1 0.00000000 0.75000000 0.81694600 1.0
N N40 1 0.63389200 0.68305400 0.56694600 1.0
N N41 1 0.36610800 0.81694600 0.93305400 1.0
N N42 1 0.50000000 0.06694600 0.25000000 1.0
N N43 1 0.50000000 0.43305400 0.75000000 1.0
N N44 1 0.00000000 0.75000000 0.31694600 1.0
N N45 1 0.00000000 0.25000000 0.18305400 1.0
N N46 1 0.36610800 0.31694600 0.43305400 1.0
N N47 1 0.63389200 0.18305400 0.06694600 1.0
