CrN2
传统材料 TRAMP-ID: mp-1096966 · 空间群: C2/m (#12)
基础信息
化学式
CrN2
MP-ID
mp-1096966
元素数
2
位点数
84
密度
1.8883
g/cm³
体积
1,970.01
ų
晶胞参数 a
9.1638
Å
晶胞参数 b
13.5238
Å
晶胞参数 c
17.1265
Å
α 角
104.99
°
β 角
105.52
°
γ 角
90.00
°
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
-0.12608
eV/atom
能量/原子
-11.23636
eV/atom
凸包距离
0.3734
eV/atom
未修正能量
-8.6223
eV/atom
体积/原子
23.45
ų
c/a 比
1.8689
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
0.4323
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000220
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-1096966
参考引用
The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1096966, 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 9.16380428
_cell_length_b 13.52375021
_cell_length_c 17.12647744
_cell_angle_alpha 104.99337798
_cell_angle_beta 105.51753480
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrN2
_chemical_formula_sum 'Cr28 N56'
_cell_volume 1970.00683273
_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 0.86371566 0.92776750 0.10309875 1.0
Cr Cr1 1 0.23938310 0.92776750 0.10309875 1.0
Cr Cr2 1 0.13628434 0.07223250 0.89690125 1.0
Cr Cr3 1 0.76061690 0.07223250 0.89690125 1.0
Cr Cr4 1 0.00806402 0.12641684 0.38282673 1.0
Cr Cr5 1 0.37476270 0.12641684 0.38282673 1.0
Cr Cr6 1 0.99193598 0.87358316 0.61717327 1.0
Cr Cr7 1 0.62523730 0.87358316 0.61717327 1.0
Cr Cr8 1 0.82644555 0.89237424 0.28190551 1.0
Cr Cr9 1 0.45545996 0.89237424 0.28190551 1.0
Cr Cr10 1 0.17355445 0.10762576 0.71809449 1.0
Cr Cr11 1 0.54454004 0.10762576 0.71809449 1.0
Cr Cr12 1 0.73471848 0.15983508 0.09327382 1.0
Cr Cr13 1 0.35855534 0.15983508 0.09327382 1.0
Cr Cr14 1 0.26528152 0.84016492 0.90672618 1.0
Cr Cr15 1 0.64144466 0.84016492 0.90672618 1.0
Cr Cr16 1 0.95230891 0.31008771 0.27528864 1.0
Cr Cr17 1 0.32297973 0.31008771 0.27528864 1.0
Cr Cr18 1 0.04769109 0.68991229 0.72471136 1.0
Cr Cr19 1 0.67702027 0.68991229 0.72471136 1.0
Cr Cr20 1 0.60396523 0.23671013 0.58034706 1.0
Cr Cr21 1 0.97638183 0.23671013 0.58034706 1.0
Cr Cr22 1 0.39603477 0.76328987 0.41965294 1.0
Cr Cr23 1 0.02361817 0.76328987 0.41965294 1.0
Cr Cr24 1 0.89092401 0.52581912 0.40911155 1.0
Cr Cr25 1 0.51818754 0.52581912 0.40911155 1.0
Cr Cr26 1 0.10907599 0.47418088 0.59088845 1.0
Cr Cr27 1 0.48181246 0.47418088 0.59088845 1.0
N N28 1 0.05146239 0.94481633 0.10292477 1.0
N N29 1 0.94853761 0.05518367 0.89707523 1.0
N N30 1 0.18755577 0.09555142 0.37511154 1.0
N N31 1 0.81244423 0.90444858 0.62488846 1.0
N N32 1 0.63537291 0.86901772 0.27074583 1.0
N N33 1 0.36462709 0.13098228 0.72925417 1.0
N N34 1 0.54508513 0.17338170 0.09017026 1.0
N N35 1 0.45491487 0.82661830 0.90982974 1.0
N N36 1 0.13855611 0.33434554 0.27711221 1.0
N N37 1 0.86144389 0.66565446 0.72288779 1.0
N N38 1 0.78271153 0.22072042 0.56542305 1.0
N N39 1 0.21728847 0.77927958 0.43457695 1.0
N N40 1 0.70886408 0.54748638 0.41772817 1.0
N N41 1 0.29113592 0.45251362 0.58227183 1.0
N N42 1 0.95213237 0.21944126 0.33014810 1.0
N N43 1 0.37801573 0.21944126 0.33014810 1.0
N N44 1 0.04786763 0.78055874 0.66985190 1.0
N N45 1 0.62198427 0.78055874 0.66985190 1.0
N N46 1 0.01762575 0.17273557 0.48804834 1.0
N N47 1 0.47042259 0.17273557 0.48804834 1.0
N N48 1 0.98237425 0.82726443 0.51195166 1.0
N N49 1 0.52957741 0.82726443 0.51195166 1.0
N N50 1 0.85814018 0.87445662 0.18331023 1.0
N N51 1 0.32517005 0.87445662 0.18331023 1.0
N N52 1 0.14185982 0.12554338 0.81668977 1.0
N N53 1 0.67482995 0.12554338 0.81668977 1.0
N N54 1 0.84608733 0.26032435 0.17201183 1.0
N N55 1 0.32592450 0.26032435 0.17201183 1.0
N N56 1 0.15391267 0.73967565 0.82798817 1.0
N N57 1 0.67407550 0.73967565 0.82798817 1.0
N N58 1 0.76432959 0.84983247 0.00571398 1.0
N N59 1 0.24138439 0.84983247 0.00571398 1.0
N N60 1 0.23567041 0.15016753 0.99428602 1.0
N N61 1 0.75861561 0.15016753 0.99428602 1.0
N N62 1 0.92836105 0.81444686 0.33916559 1.0
N N63 1 0.41080454 0.81444686 0.33916559 1.0
N N64 1 0.07163895 0.18555314 0.66083441 1.0
N N65 1 0.58919546 0.18555314 0.66083441 1.0
N N66 1 0.00000000 0.50000000 0.50000000 1.0
N N67 1 0.50000000 0.50000000 0.50000000 1.0
N N68 1 0.78581741 0.04657762 0.11717813 1.0
N N69 1 0.33136071 0.04657762 0.11717813 1.0
N N70 1 0.21418259 0.95342238 0.88282187 1.0
N N71 1 0.66863929 0.95342238 0.88282187 1.0
N N72 1 0.88333087 0.42215078 0.32447696 1.0
N N73 1 0.44114609 0.42215078 0.32447696 1.0
N N74 1 0.11666913 0.57784922 0.67552304 1.0
N N75 1 0.55885391 0.57784922 0.67552304 1.0
N N76 1 0.88340124 0.01704723 0.34005884 1.0
N N77 1 0.45665760 0.01704723 0.34005884 1.0
N N78 1 0.11659876 0.98295277 0.65994116 1.0
N N79 1 0.54334240 0.98295277 0.65994116 1.0
N N80 1 0.57451609 0.36583820 0.60538149 1.0
N N81 1 0.03086540 0.36583820 0.60538149 1.0
N N82 1 0.42548391 0.63416180 0.39461851 1.0
N N83 1 0.96913460 0.63416180 0.39461851 1.0