CrN2
传统材料 TRAMP-ID: mp-1096968 · 空间群: Cmcm (#63)
基础信息
化学式
CrN2
MP-ID
mp-1096968
元素数
2
位点数
96
密度
1.7433
g/cm³
体积
2,438.83
ų
晶胞参数 a
16.4828
Å
晶胞参数 b
16.4828
Å
晶胞参数 c
9.1581
Å
α 角
90.00
°
β 角
90.00
°
γ 角
101.42
°
空间群
Cmcm
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oC
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.13183
eV/atom
能量/原子
-11.24211
eV/atom
凸包距离
0.3676
eV/atom
未修正能量
-8.6281
eV/atom
体积/原子
25.40
ų
c/a 比
0.5556
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
0.8917
μB
磁有序
FM
磁性位点数
12
磁化强度/体积
0.000370
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-1096968
参考引用
The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1096968, 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 16.48283098
_cell_length_b 16.48283098
_cell_length_c 9.15810600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 101.42251090
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrN2
_chemical_formula_sum 'Cr32 N64'
_cell_volume 2438.82741718
_cell_formula_units_Z 32
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 0.11758800 0.88241200 0.93802300 1.0
Cr Cr1 1 0.88241200 0.11758800 0.06197700 1.0
Cr Cr2 1 0.11758800 0.88241200 0.56197700 1.0
Cr Cr3 1 0.88241200 0.11758800 0.43802300 1.0
Cr Cr4 1 0.24385400 0.75614600 0.06424900 1.0
Cr Cr5 1 0.75614600 0.24385400 0.93575100 1.0
Cr Cr6 1 0.24385400 0.75614600 0.43575100 1.0
Cr Cr7 1 0.75614600 0.24385400 0.56424900 1.0
Cr Cr8 1 0.12934900 0.58564400 0.93605300 1.0
Cr Cr9 1 0.58564400 0.12934900 0.06394700 1.0
Cr Cr10 1 0.12934900 0.58564400 0.56394700 1.0
Cr Cr11 1 0.58564400 0.12934900 0.43605300 1.0
Cr Cr12 1 0.87065100 0.41435600 0.06394700 1.0
Cr Cr13 1 0.41435600 0.87065100 0.93605300 1.0
Cr Cr14 1 0.87065100 0.41435600 0.43605300 1.0
Cr Cr15 1 0.41435600 0.87065100 0.56394700 1.0
Cr Cr16 1 0.93211000 0.60520100 0.93632000 1.0
Cr Cr17 1 0.60520100 0.93211000 0.06368000 1.0
Cr Cr18 1 0.93211000 0.60520100 0.56368000 1.0
Cr Cr19 1 0.60520100 0.93211000 0.43632000 1.0
Cr Cr20 1 0.06789000 0.39479900 0.06368000 1.0
Cr Cr21 1 0.39479900 0.06789000 0.93632000 1.0
Cr Cr22 1 0.06789000 0.39479900 0.43632000 1.0
Cr Cr23 1 0.39479900 0.06789000 0.56368000 1.0
Cr Cr24 1 0.92251400 0.79472300 0.06124100 1.0
Cr Cr25 1 0.79472300 0.92251400 0.93875900 1.0
Cr Cr26 1 0.92251400 0.79472300 0.43875900 1.0
Cr Cr27 1 0.79472300 0.92251400 0.56124100 1.0
Cr Cr28 1 0.07748600 0.20527700 0.93875900 1.0
Cr Cr29 1 0.20527700 0.07748600 0.06124100 1.0
Cr Cr30 1 0.07748600 0.20527700 0.56124100 1.0
Cr Cr31 1 0.20527700 0.07748600 0.43875900 1.0
N N32 1 0.11069100 0.88930900 0.75000000 1.0
N N33 1 0.88930900 0.11069100 0.25000000 1.0
N N34 1 0.18337200 0.81662800 0.97863200 1.0
N N35 1 0.81662800 0.18337200 0.02136800 1.0
N N36 1 0.18337200 0.81662800 0.52136800 1.0
N N37 1 0.81662800 0.18337200 0.47863200 1.0
N N38 1 0.02025800 0.84425000 0.00774400 1.0
N N39 1 0.84425000 0.02025800 0.99225600 1.0
N N40 1 0.02025800 0.84425000 0.49225600 1.0
N N41 1 0.84425000 0.02025800 0.50774400 1.0
N N42 1 0.97974200 0.15575000 0.99225600 1.0
N N43 1 0.15575000 0.97974200 0.00774400 1.0
N N44 1 0.97974200 0.15575000 0.50774400 1.0
N N45 1 0.15575000 0.97974200 0.49225600 1.0
N N46 1 0.23386200 0.76613800 0.25000000 1.0
N N47 1 0.76613800 0.23386200 0.75000000 1.0
N N48 1 0.20924700 0.65320400 0.02036300 1.0
N N49 1 0.65320400 0.20924700 0.97963700 1.0
N N50 1 0.20924700 0.65320400 0.47963700 1.0
N N51 1 0.65320400 0.20924700 0.52036300 1.0
N N52 1 0.79075300 0.34679600 0.97963700 1.0
N N53 1 0.34679600 0.79075300 0.02036300 1.0
N N54 1 0.79075300 0.34679600 0.52036300 1.0
N N55 1 0.34679600 0.79075300 0.47963700 1.0
N N56 1 0.14205100 0.59261800 0.75000000 1.0
N N57 1 0.59261800 0.14205100 0.25000000 1.0
N N58 1 0.85794900 0.40738200 0.25000000 1.0
N N59 1 0.40738200 0.85794900 0.75000000 1.0
N N60 1 0.03461900 0.60967500 0.97633300 1.0
N N61 1 0.60967500 0.03461900 0.02366700 1.0
N N62 1 0.03461900 0.60967500 0.52366700 1.0
N N63 1 0.60967500 0.03461900 0.47633300 1.0
N N64 1 0.96538100 0.39032500 0.02366700 1.0
N N65 1 0.39032500 0.96538100 0.97633300 1.0
N N66 1 0.96538100 0.39032500 0.47633300 1.0
N N67 1 0.39032500 0.96538100 0.52366700 1.0
N N68 1 0.87568100 0.51630400 0.01383100 1.0
N N69 1 0.51630400 0.87568100 0.98616900 1.0
N N70 1 0.87568100 0.51630400 0.48616900 1.0
N N71 1 0.51630400 0.87568100 0.51383100 1.0
N N72 1 0.12431900 0.48369600 0.98616900 1.0
N N73 1 0.48369600 0.12431900 0.01383100 1.0
N N74 1 0.12431900 0.48369600 0.51383100 1.0
N N75 1 0.48369600 0.12431900 0.48616900 1.0
N N76 1 0.92130300 0.59675400 0.75000000 1.0
N N77 1 0.59675400 0.92130300 0.25000000 1.0
N N78 1 0.07869700 0.40324600 0.25000000 1.0
N N79 1 0.40324600 0.07869700 0.75000000 1.0
N N80 1 0.90222100 0.69600700 0.99174800 1.0
N N81 1 0.69600700 0.90222100 0.00825200 1.0
N N82 1 0.90222100 0.69600700 0.50825200 1.0
N N83 1 0.69600700 0.90222100 0.49174800 1.0
N N84 1 0.09777900 0.30399300 0.00825200 1.0
N N85 1 0.30399300 0.09777900 0.99174800 1.0
N N86 1 0.09777900 0.30399300 0.49174800 1.0
N N87 1 0.30399300 0.09777900 0.50825200 1.0
N N88 1 0.91934700 0.79000100 0.25000000 1.0
N N89 1 0.79000100 0.91934700 0.75000000 1.0
N N90 1 0.08065300 0.20999900 0.75000000 1.0
N N91 1 0.20999900 0.08065300 0.25000000 1.0
N N92 1 0.85260700 0.85260700 0.00000000 1.0
N N93 1 0.85260700 0.85260700 0.50000000 1.0
N N94 1 0.14739300 0.14739300 0.00000000 1.0
N N95 1 0.14739300 0.14739300 0.50000000 1.0