CrN2
传统材料 TRAMP-ID: mp-1016059 · 空间群: I4_1/amd (#141)
基础信息
化学式
CrN2
MP-ID
mp-1016059
元素数
2
位点数
48
密度
1.5699
g/cm³
体积
1,354.10
ų
晶胞参数 a
13.7330
Å
晶胞参数 b
13.7330
Å
晶胞参数 c
13.7330
Å
α 角
133.15
°
β 角
133.15
°
γ 角
68.42
°
空间群
I4_1/amd
点群
4/mmm
晶体系统
Tetragonal
Bravais 格子
tI
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 |
|---|---|---|---|
| 8.99 | 9.8412 | 100.0 | (1,0,0) |
| 13.87 | 6.3852 | 11.5 | (1,1,0) |
| 14.23 | 6.2219 | 2.9 | (2,1,-1) |
| 15.61 | 5.6785 | 2.7 | (2,2,-2) |
| 16.24 | 5.4596 | 13.9 | (1,-1,1) |
| 18.59 | 4.7742 | 4.0 | (1,0,1) |
| 21.18 | 4.1943 | 6.3 | (3,2,-2) |
| 24.77 | 3.5939 | 18.7 | (2,-1,1) |
| 26.22 | 3.3991 | 4.4 | (3,3,-2) |
| 26.99 | 3.3037 | 9.4 | (2,0,1) |
| 28.70 | 3.1104 | 5.7 | (4,3,-3) |
| 29.76 | 3.0019 | 1.9 | (1,0,2) |
| 31.50 | 2.8405 | 2.8 | (4,1,-1) |
| 31.51 | 2.8393 | 3.1 | (4,4,-4) |
| 32.81 | 2.7298 | 2.2 | (2,-2,2) |
| 34.08 | 2.6305 | 2.0 | (2,-1,2) |
| 35.18 | 2.5512 | 6.8 | (4,2,-1) |
| 35.77 | 2.5101 | 3.9 | (1,1,2) |
| 37.12 | 2.4221 | 3.2 | (5,2,-2) |
| 41.54 | 2.1738 | 2.8 | (1,0,3) |
| 42.47 | 2.1284 | 2.3 | (3,3,0) |
| 44.14 | 2.0517 | 1.1 | (5,2,-1) |
| 46.13 | 1.9678 | 3.1 | (6,2,-2) |
| 50.13 | 1.8199 | 2.3 | (3,-3,3) |
能量属性
形成能/原子
-0.09622
eV/atom
能量/原子
-11.20651
eV/atom
凸包距离
0.4032
eV/atom
未修正能量
-8.5925
eV/atom
体积/原子
28.21
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
No
总磁矩
0.1176
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000090
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
N · 0.667
元素家族
N/A
溶质分数
0.333
间隙分数
0.667
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.503
家族
Binary Alloy
基质元素
N · 0.667
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-1016059
参考引用
The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1016059, 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_CrN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.73304493
_cell_length_b 13.73304493
_cell_length_c 13.73304493
_cell_angle_alpha 133.14926022
_cell_angle_beta 133.14926022
_cell_angle_gamma 68.41984081
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrN2
_chemical_formula_sum 'Cr16 N32'
_cell_volume 1354.09758527
_cell_formula_units_Z 16
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 0.32929200 0.52164900 0.49324800 1.0
Cr Cr1 1 0.02840200 0.83604400 0.50675200 1.0
Cr Cr2 1 0.72159800 0.41395600 0.99324800 1.0
Cr Cr3 1 0.42070800 0.72835100 0.00675200 1.0
Cr Cr4 1 0.32929200 0.83604400 0.80764200 1.0
Cr Cr5 1 0.02840200 0.52164900 0.19235800 1.0
Cr Cr6 1 0.72159800 0.72835100 0.30764200 1.0
Cr Cr7 1 0.42070800 0.41395600 0.69235800 1.0
Cr Cr8 1 0.16395600 0.97159800 0.49324800 1.0
Cr Cr9 1 0.47835100 0.67070800 0.50675200 1.0
Cr Cr10 1 0.27164900 0.57929200 0.99324800 1.0
Cr Cr11 1 0.58604400 0.27840200 0.00675200 1.0
Cr Cr12 1 0.16395600 0.67070800 0.19235800 1.0
Cr Cr13 1 0.47835100 0.97159800 0.80764200 1.0
Cr Cr14 1 0.27164900 0.27840200 0.69235800 1.0
Cr Cr15 1 0.58604400 0.57929200 0.30764200 1.0
N N16 1 0.44579400 0.55420600 0.50000000 1.0
N N17 1 0.05420600 0.94579400 0.50000000 1.0
N N18 1 0.69579400 0.30420600 0.00000000 1.0
N N19 1 0.30420600 0.69579400 0.00000000 1.0
N N20 1 0.44579400 0.94579400 0.89158800 1.0
N N21 1 0.05420600 0.55420600 0.10841200 1.0
N N22 1 0.69579400 0.69579400 0.39158800 1.0
N N23 1 0.30420600 0.30420600 0.60841200 1.0
N N24 1 0.42231700 0.57380400 0.84851300 1.0
N N25 1 0.72529000 0.57380400 0.15148700 1.0
N N26 1 0.02471000 0.67619600 0.34851300 1.0
N N27 1 0.32768300 0.67619600 0.65148700 1.0
N N28 1 0.42619600 0.27471000 0.84851300 1.0
N N29 1 0.42619600 0.57768300 0.15148700 1.0
N N30 1 0.32380400 0.67231700 0.34851300 1.0
N N31 1 0.32380400 0.97529000 0.65148700 1.0
N N32 1 0.58163700 0.78471500 0.20307800 1.0
N N33 1 0.58163700 0.37856000 0.79692200 1.0
N N34 1 0.16836300 0.87144000 0.70307800 1.0
N N35 1 0.16836300 0.46528500 0.29692200 1.0
N N36 1 0.62144000 0.41836300 0.20307800 1.0
N N37 1 0.21528500 0.41836300 0.79692200 1.0
N N38 1 0.53471500 0.83163700 0.70307800 1.0
N N39 1 0.12856000 0.83163700 0.29692200 1.0
N N40 1 0.37500000 0.41525200 0.54025200 1.0
N N41 1 0.87500000 0.83474800 0.45974800 1.0
N N42 1 0.87500000 0.41525200 0.04025200 1.0
N N43 1 0.37500000 0.83474800 0.95974800 1.0
N N44 1 0.16525200 0.12500000 0.54025200 1.0
N N45 1 0.58474800 0.62500000 0.45974800 1.0
N N46 1 0.16525200 0.62500000 0.04025200 1.0
N N47 1 0.58474800 0.12500000 0.95974800 1.0
