CrN2
传统材料 TRAMP-ID: mp-1097039 · 空间群: Pnnm (#58)
基础信息
化学式
CrN2
MP-ID
mp-1097039
元素数
2
位点数
108
密度
1.8980
g/cm³
体积
2,520.00
ų
晶胞参数 a
8.0816
Å
晶胞参数 b
15.3157
Å
晶胞参数 c
20.3597
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pnnm
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.12057
eV/atom
能量/原子
-11.23086
eV/atom
凸包距离
0.3789
eV/atom
未修正能量
-8.6168
eV/atom
体积/原子
23.33
ų
c/a 比
2.5193
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
0.1346
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000050
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-1097039
参考引用
The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1097039, 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 8.08154900
_cell_length_b 15.31568300
_cell_length_c 20.35964600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrN2
_chemical_formula_sum 'Cr36 N72'
_cell_volume 2520.00383585
_cell_formula_units_Z 36
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 0.50000000 0.50000000 0.34492700 1.0
Cr Cr1 1 0.00000000 0.00000000 0.15507300 1.0
Cr Cr2 1 0.50000000 0.50000000 0.65507300 1.0
Cr Cr3 1 0.00000000 0.00000000 0.84492700 1.0
Cr Cr4 1 0.20854500 0.49947500 0.22569900 1.0
Cr Cr5 1 0.79145500 0.50052500 0.22569900 1.0
Cr Cr6 1 0.70854500 0.00052500 0.27430100 1.0
Cr Cr7 1 0.29145500 0.99947500 0.27430100 1.0
Cr Cr8 1 0.79145500 0.50052500 0.77430100 1.0
Cr Cr9 1 0.20854500 0.49947500 0.77430100 1.0
Cr Cr10 1 0.29145500 0.99947500 0.72569900 1.0
Cr Cr11 1 0.70854500 0.00052500 0.72569900 1.0
Cr Cr12 1 0.48785700 0.70005700 0.41654400 1.0
Cr Cr13 1 0.51214300 0.29994300 0.41654400 1.0
Cr Cr14 1 0.98785700 0.79994300 0.08345600 1.0
Cr Cr15 1 0.01214300 0.20005700 0.08345600 1.0
Cr Cr16 1 0.51214300 0.29994300 0.58345600 1.0
Cr Cr17 1 0.48785700 0.70005700 0.58345600 1.0
Cr Cr18 1 0.01214300 0.20005700 0.91654400 1.0
Cr Cr19 1 0.98785700 0.79994300 0.91654400 1.0
Cr Cr20 1 0.27772400 0.69948700 0.16916500 1.0
Cr Cr21 1 0.72227600 0.30051300 0.16916500 1.0
Cr Cr22 1 0.77772400 0.80051300 0.33083500 1.0
Cr Cr23 1 0.22227600 0.19948700 0.33083500 1.0
Cr Cr24 1 0.72227600 0.30051300 0.83083500 1.0
Cr Cr25 1 0.27772400 0.69948700 0.83083500 1.0
Cr Cr26 1 0.22227600 0.19948700 0.66916500 1.0
Cr Cr27 1 0.77772400 0.80051300 0.66916500 1.0
Cr Cr28 1 0.30661800 0.29385700 0.81895100 1.0
Cr Cr29 1 0.69338200 0.70614300 0.81895100 1.0
Cr Cr30 1 0.80661800 0.20614300 0.68104900 1.0
Cr Cr31 1 0.19338200 0.79385700 0.68104900 1.0
Cr Cr32 1 0.69338200 0.70614300 0.18104900 1.0
Cr Cr33 1 0.30661800 0.29385700 0.18104900 1.0
Cr Cr34 1 0.19338200 0.79385700 0.31895100 1.0
Cr Cr35 1 0.80661800 0.20614300 0.31895100 1.0
N N36 1 0.00000000 0.50000000 0.24463500 1.0
N N37 1 0.50000000 0.00000000 0.25536500 1.0
N N38 1 0.00000000 0.50000000 0.75536500 1.0
N N39 1 0.50000000 0.00000000 0.74463500 1.0
N N40 1 0.32426100 0.50636200 0.29744700 1.0
N N41 1 0.67573900 0.49363800 0.29744700 1.0
N N42 1 0.82426100 0.99363800 0.20255300 1.0
N N43 1 0.17573900 0.00636200 0.20255300 1.0
N N44 1 0.67573900 0.49363800 0.70255300 1.0
N N45 1 0.32426100 0.50636200 0.70255300 1.0
N N46 1 0.17573900 0.00636200 0.79744700 1.0
N N47 1 0.82426100 0.99363800 0.79744700 1.0
N N48 1 0.50845800 0.59255700 0.39389100 1.0
N N49 1 0.49154200 0.40744300 0.39389100 1.0
N N50 1 0.00845800 0.90744300 0.10610900 1.0
N N51 1 0.99154200 0.09255700 0.10610900 1.0
N N52 1 0.49154200 0.40744300 0.60610900 1.0
N N53 1 0.50845800 0.59255700 0.60610900 1.0
N N54 1 0.99154200 0.09255700 0.89389100 1.0
N N55 1 0.00845800 0.90744300 0.89389100 1.0
N N56 1 0.51416500 0.28311900 0.84081400 1.0
N N57 1 0.48583500 0.71688100 0.84081400 1.0
N N58 1 0.01416500 0.21688100 0.65918600 1.0
N N59 1 0.98583500 0.78311900 0.65918600 1.0
N N60 1 0.48583500 0.71688100 0.15918600 1.0
N N61 1 0.51416500 0.28311900 0.15918600 1.0
N N62 1 0.98583500 0.78311900 0.34081400 1.0
N N63 1 0.01416500 0.21688100 0.34081400 1.0
N N64 1 0.45708900 0.70769800 0.50000000 1.0
N N65 1 0.54291100 0.29230200 0.50000000 1.0
N N66 1 0.95708900 0.79230200 0.00000000 1.0
N N67 1 0.04291100 0.20769800 0.00000000 1.0
N N68 1 0.22004000 0.74783900 0.24169900 1.0
N N69 1 0.77996000 0.25216100 0.24169900 1.0
N N70 1 0.72004000 0.75216100 0.25830100 1.0
N N71 1 0.27996000 0.24783900 0.25830100 1.0
N N72 1 0.77996000 0.25216100 0.75830100 1.0
N N73 1 0.22004000 0.74783900 0.75830100 1.0
N N74 1 0.27996000 0.24783900 0.74169900 1.0
N N75 1 0.72004000 0.75216100 0.74169900 1.0
N N76 1 0.31840900 0.74468200 0.37554100 1.0
N N77 1 0.68159100 0.25531800 0.37554100 1.0
N N78 1 0.81840900 0.75531800 0.12445900 1.0
N N79 1 0.18159100 0.24468200 0.12445900 1.0
N N80 1 0.68159100 0.25531800 0.62445900 1.0
N N81 1 0.31840900 0.74468200 0.62445900 1.0
N N82 1 0.18159100 0.24468200 0.87554100 1.0
N N83 1 0.81840900 0.75531800 0.87554100 1.0
N N84 1 0.33642000 0.24215700 0.60444600 1.0
N N85 1 0.66358000 0.75784300 0.60444600 1.0
N N86 1 0.83642000 0.25784300 0.89555400 1.0
N N87 1 0.16358000 0.74215700 0.89555400 1.0
N N88 1 0.66358000 0.75784300 0.39555400 1.0
N N89 1 0.33642000 0.24215700 0.39555400 1.0
N N90 1 0.16358000 0.74215700 0.10444600 1.0
N N91 1 0.83642000 0.25784300 0.10444600 1.0
N N92 1 0.24576800 0.58681300 0.17494900 1.0
N N93 1 0.75423200 0.41318700 0.17494900 1.0
N N94 1 0.74576800 0.91318700 0.32505100 1.0
N N95 1 0.25423200 0.08681300 0.32505100 1.0
N N96 1 0.75423200 0.41318700 0.82505100 1.0
N N97 1 0.24576800 0.58681300 0.82505100 1.0
N N98 1 0.25423200 0.08681300 0.67494900 1.0
N N99 1 0.74576800 0.91318700 0.67494900 1.0
N N100 1 0.25471200 0.40273900 0.81454300 1.0
N N101 1 0.74528800 0.59726100 0.81454300 1.0
N N102 1 0.75471200 0.09726100 0.68545700 1.0
N N103 1 0.24528800 0.90273900 0.68545700 1.0
N N104 1 0.74528800 0.59726100 0.18545700 1.0
N N105 1 0.25471200 0.40273900 0.18545700 1.0
N N106 1 0.24528800 0.90273900 0.31454300 1.0
N N107 1 0.75471200 0.09726100 0.31454300 1.0