CrN2
传统材料 TRAMP-ID: mp-1096934 · 空间群: P2/m (#10)
基础信息
化学式
CrN2
MP-ID
mp-1096934
元素数
2
位点数
84
密度
1.8868
g/cm³
体积
1,971.64
ų
晶胞参数 a
9.1411
Å
晶胞参数 b
13.5219
Å
晶胞参数 c
16.5747
Å
α 角
74.23
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2/m
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.13022
eV/atom
能量/原子
-11.24050
eV/atom
凸包距离
0.3692
eV/atom
未修正能量
-8.6265
eV/atom
体积/原子
23.47
ų
c/a 比
1.8132
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
0.0001
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-1096934
参考引用
The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1096934, 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 9.14111500
_cell_length_b 13.52187200
_cell_length_c 16.57471677
_cell_angle_alpha 74.23400057
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrN2
_chemical_formula_sum 'Cr28 N56'
_cell_volume 1971.64366554
_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 0.18460600 0.13882300 0.11009000 1.0
Cr Cr1 1 0.81539400 0.13882300 0.11009000 1.0
Cr Cr2 1 0.81539400 0.86117700 0.88991000 1.0
Cr Cr3 1 0.18460600 0.86117700 0.88991000 1.0
Cr Cr4 1 0.81498000 0.88454900 0.21843800 1.0
Cr Cr5 1 0.18502000 0.88454900 0.21843800 1.0
Cr Cr6 1 0.18502000 0.11545100 0.78156200 1.0
Cr Cr7 1 0.81498000 0.11545100 0.78156200 1.0
Cr Cr8 1 0.31284300 0.90398300 0.40495700 1.0
Cr Cr9 1 0.68715700 0.90398300 0.40495700 1.0
Cr Cr10 1 0.68715700 0.09601700 0.59504300 1.0
Cr Cr11 1 0.31284300 0.09601700 0.59504300 1.0
Cr Cr12 1 0.81415800 0.13903600 0.40191400 1.0
Cr Cr13 1 0.18584200 0.13903600 0.40191400 1.0
Cr Cr14 1 0.18584200 0.86096400 0.59808600 1.0
Cr Cr15 1 0.81415800 0.86096400 0.59808600 1.0
Cr Cr16 1 0.31347500 0.29285600 0.22717500 1.0
Cr Cr17 1 0.68652500 0.29285600 0.22717500 1.0
Cr Cr18 1 0.68652500 0.70714400 0.77282500 1.0
Cr Cr19 1 0.31347500 0.70714400 0.77282500 1.0
Cr Cr20 1 0.81240900 0.51396100 0.09703200 1.0
Cr Cr21 1 0.18759100 0.51396100 0.09703200 1.0
Cr Cr22 1 0.18759100 0.48603900 0.90296800 1.0
Cr Cr23 1 0.81240900 0.48603900 0.90296800 1.0
Cr Cr24 1 0.68648400 0.24629900 0.91427800 1.0
Cr Cr25 1 0.31351600 0.24629900 0.91427800 1.0
Cr Cr26 1 0.31351600 0.75370100 0.08572200 1.0
Cr Cr27 1 0.68648400 0.75370100 0.08572200 1.0
N N28 1 0.00000000 0.16569300 0.10703700 1.0
N N29 1 0.00000000 0.83430700 0.89296300 1.0
N N30 1 0.00000000 0.85947000 0.22132000 1.0
N N31 1 0.00000000 0.14053000 0.77868000 1.0
N N32 1 0.50000000 0.88527900 0.41049300 1.0
N N33 1 0.50000000 0.11472100 0.58950700 1.0
N N34 1 0.00000000 0.11365900 0.40557100 1.0
N N35 1 0.00000000 0.88634100 0.59442900 1.0
N N36 1 0.50000000 0.28884700 0.24367900 1.0
N N37 1 0.50000000 0.71115300 0.75632100 1.0
N N38 1 0.00000000 0.50499000 0.10592100 1.0
N N39 1 0.00000000 0.49501000 0.89407900 1.0
N N40 1 0.50000000 0.25666700 0.92372400 1.0
N N41 1 0.50000000 0.74333300 0.07627600 1.0
N N42 1 0.23773000 0.84382000 0.50241100 1.0
N N43 1 0.76227000 0.84382000 0.50241100 1.0
N N44 1 0.76227000 0.15618000 0.49758900 1.0
N N45 1 0.23773000 0.15618000 0.49758900 1.0
N N46 1 0.24755300 0.16891200 0.00778500 1.0
N N47 1 0.75244700 0.16891200 0.00778500 1.0
N N48 1 0.75244700 0.83108800 0.99221500 1.0
N N49 1 0.24755300 0.83108800 0.99221500 1.0
N N50 1 0.26338600 0.41656900 0.17624600 1.0
N N51 1 0.73661400 0.41656900 0.17624600 1.0
N N52 1 0.73661400 0.58343100 0.82375400 1.0
N N53 1 0.26338600 0.58343100 0.82375400 1.0
N N54 1 0.27210100 0.21471100 0.16360200 1.0
N N55 1 0.72789900 0.21471100 0.16360200 1.0
N N56 1 0.72789900 0.78528900 0.83639800 1.0
N N57 1 0.27210100 0.78528900 0.83639800 1.0
N N58 1 0.21020400 0.01032400 0.16087700 1.0
N N59 1 0.78979600 0.01032400 0.16087700 1.0
N N60 1 0.78979600 0.98967600 0.83912300 1.0
N N61 1 0.21020400 0.98967600 0.83912300 1.0
N N62 1 0.27957700 0.03297100 0.38774600 1.0
N N63 1 0.72042300 0.03297100 0.38774600 1.0
N N64 1 0.72042300 0.96702900 0.61225400 1.0
N N65 1 0.27957700 0.96702900 0.61225400 1.0
N N66 1 0.72559500 0.80782900 0.16594100 1.0
N N67 1 0.27440500 0.80782900 0.16594100 1.0
N N68 1 0.27440500 0.19217100 0.83405900 1.0
N N69 1 0.72559500 0.19217100 0.83405900 1.0
N N70 1 0.76242100 0.50000000 0.00000000 1.0
N N71 1 0.23757900 0.50000000 0.00000000 1.0
N N72 1 0.75410600 0.86479400 0.32025200 1.0
N N73 1 0.24589400 0.86479400 0.32025200 1.0
N N74 1 0.24589400 0.13520600 0.67974800 1.0
N N75 1 0.75410600 0.13520600 0.67974800 1.0
N N76 1 0.75997700 0.63128600 0.10928300 1.0
N N77 1 0.24002300 0.63128600 0.10928300 1.0
N N78 1 0.24002300 0.36871400 0.89071700 1.0
N N79 1 0.75997700 0.36871400 0.89071700 1.0
N N80 1 0.77998300 0.24750000 0.32120500 1.0
N N81 1 0.22001700 0.24750000 0.32120500 1.0
N N82 1 0.22001700 0.75250000 0.67879500 1.0
N N83 1 0.77998300 0.75250000 0.67879500 1.0