CrN2
传统材料 TRAMP-ID: mp-1096961 · 空间群: Imma (#74)
基础信息
化学式
CrN2
MP-ID
mp-1096961
元素数
2
位点数
96
密度
1.7656
g/cm³
体积
2,407.98
ų
晶胞参数 a
9.1737
Å
晶胞参数 b
16.9771
Å
晶胞参数 c
16.9771
Å
α 角
75.70
°
β 角
74.35
°
γ 角
74.35
°
空间群
Imma
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oI
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.11911
eV/atom
能量/原子
-11.22939
eV/atom
凸包距离
0.3803
eV/atom
未修正能量
-8.6154
eV/atom
体积/原子
25.08
ų
c/a 比
1.8506
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
0.8241
μB
磁有序
FM
磁性位点数
16
磁化强度/体积
0.000340
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-1096961
参考引用
The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1096961, 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 9.17366595
_cell_length_b 16.97711700
_cell_length_c 16.97711731
_cell_angle_alpha 75.70191974
_cell_angle_beta 74.34935339
_cell_angle_gamma 74.34935715
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrN2
_chemical_formula_sum 'Cr32 N64'
_cell_volume 2407.98169950
_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 0.81734586 0.11662257 0.11662257 1.0
Cr Cr1 1 0.18265414 0.88337743 0.88337743 1.0
Cr Cr2 1 0.55112754 0.88335324 0.88335324 1.0
Cr Cr3 1 0.44887246 0.11664676 0.11664676 1.0
Cr Cr4 1 0.68131430 0.25313888 0.25313888 1.0
Cr Cr5 1 0.31868570 0.74686112 0.74686112 1.0
Cr Cr6 1 0.68746127 0.74684494 0.74684494 1.0
Cr Cr7 1 0.31253873 0.25315506 0.25315506 1.0
Cr Cr8 1 0.78799962 0.42479880 0.12752589 1.0
Cr Cr9 1 0.21200038 0.87247411 0.57520120 1.0
Cr Cr10 1 0.84180325 0.87188478 0.57514005 1.0
Cr Cr11 1 0.15819675 0.42485995 0.12811522 1.0
Cr Cr12 1 0.21200038 0.57520120 0.87247411 1.0
Cr Cr13 1 0.78799962 0.12752589 0.42479880 1.0
Cr Cr14 1 0.15819675 0.12811522 0.42485995 1.0
Cr Cr15 1 0.84180325 0.57514005 0.87188478 1.0
Cr Cr16 1 0.76722490 0.39070479 0.94386663 1.0
Cr Cr17 1 0.23277510 0.05613337 0.60929521 1.0
Cr Cr18 1 0.60338136 0.05572865 0.60929938 1.0
Cr Cr19 1 0.39661864 0.39070062 0.94427135 1.0
Cr Cr20 1 0.23277510 0.60929521 0.05613337 1.0
Cr Cr21 1 0.76722490 0.94386663 0.39070479 1.0
Cr Cr22 1 0.39661864 0.94427135 0.39070062 1.0
Cr Cr23 1 0.60338136 0.60929938 0.05572865 1.0
Cr Cr24 1 0.99735879 0.20669455 0.92242676 1.0
Cr Cr25 1 0.00264121 0.07757324 0.79330545 1.0
Cr Cr26 1 0.62641880 0.07783058 0.79304842 1.0
Cr Cr27 1 0.37358120 0.20695158 0.92216942 1.0
Cr Cr28 1 0.00264121 0.79330545 0.07757324 1.0
Cr Cr29 1 0.99735879 0.92242676 0.20669455 1.0
Cr Cr30 1 0.37358120 0.92216942 0.20695158 1.0
Cr Cr31 1 0.62641880 0.79304842 0.07783058 1.0
N N32 1 0.64797535 0.10212095 0.10212095 1.0
N N33 1 0.35202465 0.89787905 0.89787905 1.0
N N34 1 0.76900706 0.18490586 0.18490586 1.0
N N35 1 0.23099294 0.81509414 0.81509414 1.0
N N36 1 0.63923876 0.81484274 0.81484274 1.0
N N37 1 0.36076124 0.18515726 0.18515726 1.0
N N38 1 0.92475644 0.15708893 0.02136601 1.0
N N39 1 0.07524356 0.97863399 0.84291107 1.0
N N40 1 0.60228531 0.97855318 0.84274529 1.0
N N41 1 0.39771469 0.15725471 0.02144682 1.0
N N42 1 0.07524356 0.84291107 0.97863399 1.0
N N43 1 0.92475644 0.02136601 0.15708893 1.0
N N44 1 0.39771469 0.02144682 0.15725471 1.0
N N45 1 0.60228531 0.84274529 0.97855318 1.0
N N46 1 0.48314255 0.26707657 0.26707657 1.0
N N47 1 0.51685745 0.73292343 0.73292343 1.0
N N48 1 0.73385909 0.34763077 0.21006403 1.0
N N49 1 0.26614091 0.78993597 0.65236923 1.0
N N50 1 0.79193993 0.78998841 0.65240704 1.0
N N51 1 0.20806007 0.34759296 0.21001159 1.0
N N52 1 0.26614091 0.65236923 0.78993597 1.0
N N53 1 0.73385909 0.21006403 0.34763077 1.0
N N54 1 0.20806007 0.21001159 0.34759296 1.0
N N55 1 0.79193993 0.65240704 0.78998841 1.0
N N56 1 0.96258414 0.44191179 0.13377284 1.0
N N57 1 0.03741586 0.86622716 0.55808821 1.0
N N58 1 0.03741586 0.55808821 0.86622716 1.0
N N59 1 0.96258414 0.13377284 0.44191179 1.0
N N60 1 0.81557682 0.39128134 0.03611704 1.0
N N61 1 0.18442318 0.96388296 0.60871866 1.0
N N62 1 0.74206721 0.96414779 0.60874202 1.0
N N63 1 0.25793279 0.39125798 0.03585221 1.0
N N64 1 0.18442318 0.60871866 0.96388296 1.0
N N65 1 0.81557682 0.03611704 0.39128134 1.0
N N66 1 0.25793279 0.03585221 0.39125798 1.0
N N67 1 0.74206721 0.60874202 0.96414779 1.0
N N68 1 0.64954761 0.51746674 0.12488906 1.0
N N69 1 0.35045239 0.87511094 0.48253326 1.0
N N70 1 0.79106839 0.87570649 0.48261759 1.0
N N71 1 0.20893161 0.51738241 0.12429351 1.0
N N72 1 0.35045239 0.48253326 0.87511094 1.0
N N73 1 0.64954761 0.12488906 0.51746674 1.0
N N74 1 0.20893161 0.12429351 0.51738241 1.0
N N75 1 0.79106839 0.48261759 0.87570649 1.0
N N76 1 0.57487578 0.38596905 0.96391857 1.0
N N77 1 0.42512422 0.03608143 0.61403095 1.0
N N78 1 0.42512422 0.61403095 0.03608143 1.0
N N79 1 0.57487578 0.96391857 0.38596905 1.0
N N80 1 0.88171089 0.30534554 0.90270461 1.0
N N81 1 0.11828911 0.09729539 0.69465446 1.0
N N82 1 0.58867029 0.09809403 0.69473491 1.0
N N83 1 0.41132971 0.30526509 0.90190597 1.0
N N84 1 0.11828911 0.69465446 0.09729539 1.0
N N85 1 0.88171089 0.90270461 0.30534554 1.0
N N86 1 0.41132971 0.90190597 0.30526509 1.0
N N87 1 0.58867029 0.69473491 0.09809403 1.0
N N88 1 1.00000000 0.14823272 0.85176728 1.0
N N89 1 0.50000000 0.14842259 0.85157741 1.0
N N90 1 0.00000000 0.85176728 0.14823272 1.0
N N91 1 0.50000000 0.85157741 0.14842259 1.0
N N92 1 0.18543808 0.21305811 0.91633305 1.0
N N93 1 0.81456192 0.08366695 0.78694189 1.0
N N94 1 0.81456192 0.78694189 0.08366695 1.0
N N95 1 0.18543808 0.91633305 0.21305811 1.0