CrN2
传统材料 TRAMP-ID: mp-1097059 · 空间群: C2/m (#12)
基础信息
化学式
CrN2
MP-ID
mp-1097059
元素数
2
位点数
84
密度
1.8458
g/cm³
体积
2,015.39
ų
晶胞参数 a
14.4280
Å
晶胞参数 b
14.4280
Å
晶胞参数 c
18.4625
Å
α 角
61.36
°
β 角
61.36
°
γ 角
37.44
°
空间群
C2/m
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mC
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.13277
eV/atom
能量/原子
-11.24305
eV/atom
凸包距离
0.3667
eV/atom
未修正能量
-8.6290
eV/atom
体积/原子
23.99
ų
c/a 比
1.2796
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
0.7085
μB
磁有序
FM
磁性位点数
8
磁化强度/体积
0.000350
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-1097059
参考引用
The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1097059, 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 14.42800568
_cell_length_b 14.42800568
_cell_length_c 18.46248314
_cell_angle_alpha 61.36311623
_cell_angle_beta 61.36311623
_cell_angle_gamma 37.44372986
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrN2
_chemical_formula_sum 'Cr28 N56'
_cell_volume 2015.39362038
_cell_formula_units_Z 28
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 0.47326000 0.84267300 0.60087200 1.0
Cr Cr1 1 0.84267300 0.47326000 0.60087200 1.0
Cr Cr2 1 0.52674000 0.15732700 0.39912800 1.0
Cr Cr3 1 0.15732700 0.52674000 0.39912800 1.0
Cr Cr4 1 0.54886000 0.92258200 0.22403400 1.0
Cr Cr5 1 0.92258200 0.54886000 0.22403400 1.0
Cr Cr6 1 0.45114000 0.07741800 0.77596600 1.0
Cr Cr7 1 0.07741800 0.45114000 0.77596600 1.0
Cr Cr8 1 0.99283800 0.62072300 0.90777400 1.0
Cr Cr9 1 0.62072300 0.99283800 0.90777400 1.0
Cr Cr10 1 0.00716200 0.37927700 0.09222600 1.0
Cr Cr11 1 0.37927700 0.00716200 0.09222600 1.0
Cr Cr12 1 0.96703100 0.59675800 0.59590500 1.0
Cr Cr13 1 0.59675800 0.96703100 0.59590500 1.0
Cr Cr14 1 0.03296900 0.40324200 0.40409500 1.0
Cr Cr15 1 0.40324200 0.03296900 0.40409500 1.0
Cr Cr16 1 0.23635600 0.60779500 0.91409900 1.0
Cr Cr17 1 0.60779500 0.23635600 0.91409900 1.0
Cr Cr18 1 0.76364400 0.39220500 0.08590100 1.0
Cr Cr19 1 0.39220500 0.76364400 0.08590100 1.0
Cr Cr20 1 0.18683900 0.56052200 0.11781100 1.0
Cr Cr21 1 0.56052200 0.18683900 0.11781100 1.0
Cr Cr22 1 0.81316100 0.43947800 0.88218900 1.0
Cr Cr23 1 0.43947800 0.81316100 0.88218900 1.0
Cr Cr24 1 0.24206600 0.86990500 0.78427800 1.0
Cr Cr25 1 0.86990500 0.24206600 0.78427800 1.0
Cr Cr26 1 0.75793400 0.13009500 0.21572200 1.0
Cr Cr27 1 0.13009500 0.75793400 0.21572200 1.0
N N28 1 0.73408100 0.73408100 0.21979400 1.0
N N29 1 0.26591900 0.26591900 0.78020600 1.0
N N30 1 0.84362600 0.33460900 0.83664100 1.0
N N31 1 0.33460900 0.84362600 0.83664100 1.0
N N32 1 0.15637400 0.66539100 0.16335900 1.0
N N33 1 0.66539100 0.15637400 0.16335900 1.0
N N34 1 0.80868800 0.80868800 0.91434400 1.0
N N35 1 0.19131200 0.19131200 0.08565600 1.0
N N36 1 0.83023900 0.35582000 0.98644800 1.0
N N37 1 0.35582000 0.83023900 0.98644800 1.0
N N38 1 0.16976100 0.64418000 0.01355200 1.0
N N39 1 0.64418000 0.16976100 0.01355200 1.0
N N40 1 0.50000000 0.00000000 0.00000000 1.0
N N41 1 0.00000000 0.50000000 0.00000000 1.0
N N42 1 0.42277200 0.42277200 0.91166800 1.0
N N43 1 0.57722800 0.57722800 0.08833200 1.0
N N44 1 0.50771600 0.06360400 0.38423600 1.0
N N45 1 0.06360400 0.50771600 0.38423600 1.0
N N46 1 0.49228400 0.93639600 0.61576400 1.0
N N47 1 0.93639600 0.49228400 0.61576400 1.0
N N48 1 0.05364600 0.53399600 0.67257400 1.0
N N49 1 0.53399600 0.05364600 0.67257400 1.0
N N50 1 0.94635400 0.46600400 0.32742600 1.0
N N51 1 0.46600400 0.94635400 0.32742600 1.0
N N52 1 0.26162000 0.76485300 0.16296500 1.0
N N53 1 0.76485300 0.26162000 0.16296500 1.0
N N54 1 0.73838000 0.23514700 0.83703500 1.0
N N55 1 0.23514700 0.73838000 0.83703500 1.0
N N56 1 0.56068000 0.05012300 0.16912800 1.0
N N57 1 0.05012300 0.56068000 0.16912800 1.0
N N58 1 0.43932000 0.94987700 0.83087200 1.0
N N59 1 0.94987700 0.43932000 0.83087200 1.0
N N60 1 0.94514100 0.94514100 0.21789400 1.0
N N61 1 0.05485900 0.05485900 0.78210600 1.0
N N62 1 0.37214400 0.37214400 0.12466000 1.0
N N63 1 0.62785600 0.62785600 0.87534000 1.0
N N64 1 0.15263500 0.65735300 0.31822500 1.0
N N65 1 0.65735300 0.15263500 0.31822500 1.0
N N66 1 0.84736500 0.34264700 0.68177500 1.0
N N67 1 0.34264700 0.84736500 0.68177500 1.0
N N68 1 0.42178300 0.92381800 0.50403400 1.0
N N69 1 0.92381800 0.42178300 0.50403400 1.0
N N70 1 0.57821700 0.07618200 0.49596600 1.0
N N71 1 0.07618200 0.57821700 0.49596600 1.0
N N72 1 0.78936700 0.78936700 0.59531900 1.0
N N73 1 0.21063300 0.21063300 0.40468100 1.0
N N74 1 0.43853600 0.96450900 0.17541400 1.0
N N75 1 0.96450900 0.43853600 0.17541400 1.0
N N76 1 0.56146400 0.03549100 0.82458600 1.0
N N77 1 0.03549100 0.56146400 0.82458600 1.0
N N78 1 0.65278700 0.65278700 0.59915700 1.0
N N79 1 0.34721300 0.34721300 0.40084300 1.0
N N80 1 0.12480200 0.61271700 0.89710200 1.0
N N81 1 0.61271700 0.12480200 0.89710200 1.0
N N82 1 0.87519800 0.38728300 0.10289800 1.0
N N83 1 0.38728300 0.87519800 0.10289800 1.0