Cr3N2
传统材料 TRAMP-ID: mp-1014318 · 空间群: Ia-3 (#206)
基础信息
化学式
Cr3N2
MP-ID
mp-1014318
元素数
2
位点数
40
密度
6.3873
g/cm³
体积
382.69
ų
晶胞参数 a
7.9218
Å
晶胞参数 b
7.9218
Å
晶胞参数 c
7.9218
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
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 |
|---|---|---|---|
| 19.41 | 4.5736 | 2.2 | (1,1,-1) |
| 23.83 | 3.7344 | 10.9 | (1,1,0) |
| 27.58 | 3.2340 | 1.5 | (2,0,0) |
| 33.95 | 2.6406 | 9.4 | (1,1,1) |
| 36.76 | 2.4447 | 100.0 | (2,1,0) |
| 39.40 | 2.2868 | 85.0 | (2,2,-2) |
| 41.90 | 2.1560 | 4.5 | (3,0,0) |
| 44.28 | 2.0454 | 1.5 | (3,1,-1) |
| 46.57 | 1.9502 | 73.6 | (2,1,1) |
| 48.77 | 1.8672 | 1.3 | (2,2,0) |
| 50.90 | 1.7939 | 8.5 | (3,1,0) |
| 54.98 | 1.6701 | 12.7 | (3,2,-1) |
| 56.95 | 1.6170 | 66.1 | (4,0,0) |
| 62.60 | 1.4839 | 5.3 | (3,2,0) |
| 64.42 | 1.4463 | 1.4 | (4,2,-2) |
| 66.21 | 1.4115 | 10.2 | (4,1,0) |
| 69.72 | 1.3487 | 4.6 | (4,2,-1) |
| 71.45 | 1.3203 | 7.5 | (2,2,2) |
| 73.16 | 1.2936 | 4.5 | (3,2,1) |
| 76.53 | 1.2448 | 40.6 | (4,1,1) |
| 78.20 | 1.2224 | 1.2 | (4,2,0) |
| 83.15 | 1.1617 | 29.0 | (4,3,-1) |
| 84.79 | 1.1434 | 4.1 | (4,4,-4) |
| 86.42 | 1.1260 | 3.0 | (3,2,2) |
能量属性
形成能/原子
-0.48549
eV/atom
能量/原子
-13.18099
eV/atom
凸包距离
0.1139
eV/atom
未修正能量
-9.4484
eV/atom
体积/原子
9.57
ų
c/a 比
1.0000
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
15.5369
μB
磁有序
FM
磁性位点数
24
磁化强度/体积
0.040600
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
Cr · 0.600
元素家族
N/A
溶质分数
0.400
间隙分数
0.400
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.801
家族
Binary Alloy
基质元素
Cr · 0.600
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1014318
参考引用
The crystal structure and related material properties of Cr3N2 were obtained from the Materials Project database (MP-ID: mp-1014318, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Cr3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92175261
_cell_length_b 7.92175261
_cell_length_c 7.92175261
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3N2
_chemical_formula_sum 'Cr24 N16'
_cell_volume 382.68543699
_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
Cr Cr0 1 0.77656500 0.55253200 0.50779500 1.0
Cr Cr1 1 0.72343500 0.23123000 0.77596600 1.0
Cr Cr2 1 0.54473600 0.26877000 0.99220500 1.0
Cr Cr3 1 0.95526400 0.94746800 0.72403400 1.0
Cr Cr4 1 0.55253200 0.50779500 0.77656500 1.0
Cr Cr5 1 0.23123000 0.77596600 0.72343500 1.0
Cr Cr6 1 0.26877000 0.99220500 0.54473600 1.0
Cr Cr7 1 0.94746800 0.72403400 0.95526400 1.0
Cr Cr8 1 0.50779500 0.77656500 0.55253200 1.0
Cr Cr9 1 0.77596600 0.72343500 0.23123000 1.0
Cr Cr10 1 0.99220500 0.54473600 0.26877000 1.0
Cr Cr11 1 0.72403400 0.95526400 0.94746800 1.0
Cr Cr12 1 0.22343500 0.44746800 0.49220500 1.0
Cr Cr13 1 0.27656500 0.76877000 0.22403400 1.0
Cr Cr14 1 0.45526400 0.73123000 0.00779500 1.0
Cr Cr15 1 0.04473600 0.05253200 0.27596600 1.0
Cr Cr16 1 0.44746800 0.49220500 0.22343500 1.0
Cr Cr17 1 0.76877000 0.22403400 0.27656500 1.0
Cr Cr18 1 0.73123000 0.00779500 0.45526400 1.0
Cr Cr19 1 0.05253200 0.27596600 0.04473600 1.0
Cr Cr20 1 0.49220500 0.22343500 0.44746800 1.0
Cr Cr21 1 0.22403400 0.27656500 0.76877000 1.0
Cr Cr22 1 0.00779500 0.45526400 0.73123000 1.0
Cr Cr23 1 0.27596600 0.04473600 0.05253200 1.0
N N24 1 0.00000000 0.50000000 0.50000000 1.0
N N25 1 0.50000000 0.00000000 0.50000000 1.0
N N26 1 0.50000000 0.50000000 0.00000000 1.0
N N27 1 0.00000000 0.00000000 0.00000000 1.0
N N28 1 0.75000000 0.95630300 0.20630300 1.0
N N29 1 0.25000000 0.54369700 0.29369700 1.0
N N30 1 0.95630300 0.20630300 0.75000000 1.0
N N31 1 0.54369700 0.29369700 0.25000000 1.0
N N32 1 0.20630300 0.75000000 0.95630300 1.0
N N33 1 0.29369700 0.25000000 0.54369700 1.0
N N34 1 0.25000000 0.04369700 0.79369700 1.0
N N35 1 0.75000000 0.45630300 0.70630300 1.0
N N36 1 0.04369700 0.79369700 0.25000000 1.0
N N37 1 0.45630300 0.70630300 0.75000000 1.0
N N38 1 0.79369700 0.25000000 0.04369700 1.0
N N39 1 0.70630300 0.75000000 0.45630300 1.0
