CrN2
传统材料 TRAMP-ID: mp-1014565 · 空间群: Cmcm (#63)
基础信息
化学式
CrN2
MP-ID
mp-1014565
元素数
2
位点数
72
密度
1.9533
g/cm³
体积
1,632.41
ų
晶胞参数 a
13.7197
Å
晶胞参数 b
13.7197
Å
晶胞参数 c
9.1768
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.08
°
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
-0.14660
eV/atom
能量/原子
-11.25688
eV/atom
凸包距离
0.3529
eV/atom
未修正能量
-8.6428
eV/atom
体积/原子
22.67
ų
c/a 比
0.6689
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
0.0000
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
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-1014565
参考引用
The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1014565, 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 13.71966064
_cell_length_b 13.71966064
_cell_length_c 9.17678600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.08348479
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrN2
_chemical_formula_sum 'Cr24 N48'
_cell_volume 1632.40907378
_cell_formula_units_Z 24
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 0.77351600 0.22648400 0.43684000 1.0
Cr Cr1 1 0.22648400 0.77351600 0.56316000 1.0
Cr Cr2 1 0.77351600 0.22648400 0.06316000 1.0
Cr Cr3 1 0.22648400 0.77351600 0.93684000 1.0
Cr Cr4 1 0.62293000 0.37707000 0.43626500 1.0
Cr Cr5 1 0.37707000 0.62293000 0.56373500 1.0
Cr Cr6 1 0.62293000 0.37707000 0.06373500 1.0
Cr Cr7 1 0.37707000 0.62293000 0.93626500 1.0
Cr Cr8 1 0.38212300 0.23972100 0.56212600 1.0
Cr Cr9 1 0.23972100 0.38212300 0.43787400 1.0
Cr Cr10 1 0.38212300 0.23972100 0.93787400 1.0
Cr Cr11 1 0.23972100 0.38212300 0.06212600 1.0
Cr Cr12 1 0.61787700 0.76027900 0.43787400 1.0
Cr Cr13 1 0.76027900 0.61787700 0.56212600 1.0
Cr Cr14 1 0.61787700 0.76027900 0.06212600 1.0
Cr Cr15 1 0.76027900 0.61787700 0.93787400 1.0
Cr Cr16 1 0.61720700 0.99526800 0.56218800 1.0
Cr Cr17 1 0.99526800 0.61720700 0.43781200 1.0
Cr Cr18 1 0.61720700 0.99526800 0.93781200 1.0
Cr Cr19 1 0.99526800 0.61720700 0.06218800 1.0
Cr Cr20 1 0.38279300 0.00473200 0.43781200 1.0
Cr Cr21 1 0.00473200 0.38279300 0.56218800 1.0
Cr Cr22 1 0.38279300 0.00473200 0.06218800 1.0
Cr Cr23 1 0.00473200 0.38279300 0.93781200 1.0
N N24 1 0.78095100 0.21904900 0.25000000 1.0
N N25 1 0.21904900 0.78095100 0.75000000 1.0
N N26 1 0.61403400 0.38596600 0.25000000 1.0
N N27 1 0.38596600 0.61403400 0.75000000 1.0
N N28 1 0.38116200 0.23857400 0.75000000 1.0
N N29 1 0.23857400 0.38116200 0.25000000 1.0
N N30 1 0.61883800 0.76142600 0.25000000 1.0
N N31 1 0.76142600 0.61883800 0.75000000 1.0
N N32 1 0.61313200 0.99335300 0.75000000 1.0
N N33 1 0.99335300 0.61313200 0.25000000 1.0
N N34 1 0.38686800 0.00664700 0.25000000 1.0
N N35 1 0.00664700 0.38686800 0.75000000 1.0
N N36 1 0.69820100 0.30179900 0.47622900 1.0
N N37 1 0.30179900 0.69820100 0.52377100 1.0
N N38 1 0.69820100 0.30179900 0.02377100 1.0
N N39 1 0.30179900 0.69820100 0.97622900 1.0
N N40 1 0.50037600 0.32038400 0.50487600 1.0
N N41 1 0.32038400 0.50037600 0.49512400 1.0
N N42 1 0.50037600 0.32038400 0.99512400 1.0
N N43 1 0.32038400 0.50037600 0.00487600 1.0
N N44 1 0.49962400 0.67961600 0.49512400 1.0
N N45 1 0.67961600 0.49962400 0.50487600 1.0
N N46 1 0.49962400 0.67961600 0.00487600 1.0
N N47 1 0.67961600 0.49962400 0.99512400 1.0
N N48 1 0.28795600 0.28795600 0.50000000 1.0
N N49 1 0.28795600 0.28795600 0.00000000 1.0
N N50 1 0.71204400 0.71204400 0.50000000 1.0
N N51 1 0.71204400 0.71204400 0.00000000 1.0
N N52 1 0.36318300 0.11629700 0.49822800 1.0
N N53 1 0.11629700 0.36318300 0.50177200 1.0
N N54 1 0.36318300 0.11629700 0.00177200 1.0
N N55 1 0.11629700 0.36318300 0.99822800 1.0
N N56 1 0.63681700 0.88370300 0.50177200 1.0
N N57 1 0.88370300 0.63681700 0.49822800 1.0
N N58 1 0.63681700 0.88370300 0.99822800 1.0
N N59 1 0.88370300 0.63681700 0.00177200 1.0
N N60 1 0.50000000 0.00000000 0.50000000 1.0
N N61 1 0.00000000 0.50000000 0.50000000 1.0
N N62 1 0.50000000 0.00000000 0.00000000 1.0
N N63 1 0.00000000 0.50000000 0.00000000 1.0
N N64 1 0.71521300 0.10368900 0.50539300 1.0
N N65 1 0.10368900 0.71521300 0.49460700 1.0
N N66 1 0.71521300 0.10368900 0.99460700 1.0
N N67 1 0.10368900 0.71521300 0.00539300 1.0
N N68 1 0.28478700 0.89631100 0.49460700 1.0
N N69 1 0.89631100 0.28478700 0.50539300 1.0
N N70 1 0.28478700 0.89631100 0.00539300 1.0
N N71 1 0.89631100 0.28478700 0.99460700 1.0