CrN2
传统材料 TRAMP-ID: mp-1096962 · 空间群: Immm (#71)
基础信息
化学式
CrN2
MP-ID
mp-1096962
元素数
2
位点数
96
密度
1.7400
g/cm³
体积
2,443.39
ų
晶胞参数 a
9.1700
Å
晶胞参数 b
17.1166
Å
晶胞参数 c
17.1166
Å
α 角
75.08
°
β 角
74.46
°
γ 角
74.46
°
空间群
Immm
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oI
稳定性
No
堆积分数
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 5.47 | 16.1575 | 100.0 | (0,1,0) |
| 6.92 | 12.7744 | 49.1 | (0,1,1) |
| 8.48 | 10.4292 | 3.5 | (0,1,-1) |
| 12.62 | 7.0154 | 1.4 | (1,2,1) |
| 13.20 | 6.7088 | 3.6 | (0,2,-1) |
| 14.19 | 6.2403 | 2.5 | (1,2,2) |
| 16.27 | 5.4469 | 1.4 | (0,3,1) |
| 16.46 | 5.3858 | 4.5 | (0,3,0) |
| 16.55 | 5.3549 | 1.3 | (1,3,1) |
| 17.45 | 5.0829 | 10.7 | (1,3,0) |
| 17.87 | 4.9630 | 7.0 | (0,3,2) |
| 18.38 | 4.8279 | 2.3 | (0,3,-1) |
| 19.36 | 4.5850 | 22.7 | (2,1,1) |
| 19.89 | 4.4632 | 2.5 | (1,-1,3) |
| 19.89 | 4.4632 | 2.5 | (1,3,-1) |
| 20.13 | 4.4109 | 4.4 | (2,2,1) |
| 20.58 | 4.3155 | 3.0 | (2,2,2) |
| 20.86 | 4.2581 | 2.4 | (0,3,3) |
| 21.23 | 4.1852 | 3.5 | (1,4,1) |
| 22.00 | 4.0394 | 6.0 | (0,4,0) |
| 22.22 | 4.0014 | 1.7 | (1,4,0) |
| 22.55 | 3.9422 | 5.7 | (0,4,2) |
| 23.75 | 3.7464 | 3.5 | (0,4,-1) |
| 25.62 | 3.4764 | 2.4 | (0,3,-3) |
能量属性
形成能/原子
-0.12164
eV/atom
能量/原子
-11.23192
eV/atom
凸包距离
0.3778
eV/atom
未修正能量
-8.6179
eV/atom
体积/原子
25.45
ų
c/a 比
1.8666
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
0.4206
μB
磁有序
FM
磁性位点数
8
磁化强度/体积
0.000170
μB/ų
弹性属性
弹性数据暂不开放
特征分析
组成概览
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
传统材料特征
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-1096962
参考引用
The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1096962, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_CrN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.17002323
_cell_length_b 17.11654779
_cell_length_c 17.11654791
_cell_angle_alpha 75.07850154
_cell_angle_beta 74.46243385
_cell_angle_gamma 74.46243529
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrN2
_chemical_formula_sum 'Cr32 N64'
_cell_volume 2443.38753453
_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 0.93019456 0.88229256 0.88229256 1.0
Cr Cr1 1 0.06980544 0.11770744 0.11770744 1.0
Cr Cr2 1 0.69477969 0.11770744 0.11770744 1.0
Cr Cr3 1 0.30522031 0.88229256 0.88229256 1.0
Cr Cr4 1 0.92962877 0.75617294 0.75617294 1.0
Cr Cr5 1 0.07037123 0.24382706 0.24382706 1.0
Cr Cr6 1 0.44197465 0.24382706 0.24382706 1.0
Cr Cr7 1 0.55802535 0.75617294 0.75617294 1.0
Cr Cr8 1 0.08560400 0.58590947 0.87037796 1.0
Cr Cr9 1 0.91439600 0.12962204 0.41409053 1.0
Cr Cr10 1 0.54189143 0.41409053 0.12962204 1.0
Cr Cr11 1 0.45810857 0.87037796 0.58590947 1.0
Cr Cr12 1 0.91439600 0.41409053 0.12962204 1.0
Cr Cr13 1 0.08560400 0.87037796 0.58590947 1.0
Cr Cr14 1 0.45810857 0.58590947 0.87037796 1.0
Cr Cr15 1 0.54189143 0.12962204 0.41409053 1.0
Cr Cr16 1 0.97754584 0.60453665 0.06751103 1.0
Cr Cr17 1 0.02245416 0.93248897 0.39546335 1.0
Cr Cr18 1 0.64959351 0.39546335 0.93248897 1.0
Cr Cr19 1 0.35040649 0.06751103 0.60453665 1.0
Cr Cr20 1 0.02245416 0.39546335 0.93248897 1.0
Cr Cr21 1 0.97754584 0.06751103 0.60453665 1.0
Cr Cr22 1 0.35040649 0.60453665 0.06751103 1.0
Cr Cr23 1 0.64959351 0.93248897 0.39546335 1.0
Cr Cr24 1 0.75252837 0.79303362 0.07699150 1.0
Cr Cr25 1 0.24747163 0.92300850 0.20696638 1.0
Cr Cr26 1 0.62255348 0.20696638 0.92300850 1.0
Cr Cr27 1 0.37744652 0.07699150 0.79303362 1.0
Cr Cr28 1 0.24747163 0.20696638 0.92300850 1.0
Cr Cr29 1 0.75252837 0.07699150 0.79303362 1.0
Cr Cr30 1 0.37744652 0.79303362 0.07699150 1.0
Cr Cr31 1 0.62255348 0.92300850 0.20696638 1.0
N N32 1 0.10988999 0.89011001 0.89011001 1.0
N N33 1 0.89011001 0.10988999 0.10988999 1.0
N N34 1 0.95706016 0.81626966 0.81626966 1.0
N N35 1 0.04293984 0.18373034 0.18373034 1.0
N N36 1 0.58959948 0.18373034 0.18373034 1.0
N N37 1 0.41040052 0.81626966 0.81626966 1.0
N N38 1 0.83045930 0.84311862 0.97937305 1.0
N N39 1 0.16954070 0.02062695 0.15688138 1.0
N N40 1 0.65295097 0.15688138 0.02062695 1.0
N N41 1 0.34704903 0.97937305 0.84311862 1.0
N N42 1 0.16954070 0.15688138 0.02062695 1.0
N N43 1 0.83045930 0.97937305 0.84311862 1.0
N N44 1 0.34704903 0.84311862 0.97937305 1.0
N N45 1 0.65295097 0.02062695 0.15688138 1.0
N N46 1 0.73365808 0.76634192 0.76634192 1.0
N N47 1 0.26634192 0.23365808 0.23365808 1.0
N N48 1 0.00854717 0.65303883 0.78939706 1.0
N N49 1 0.99145283 0.21060294 0.34696117 1.0
N N50 1 0.45098306 0.34696117 0.21060294 1.0
N N51 1 0.54901694 0.78939706 0.65303883 1.0
N N52 1 0.99145283 0.34696117 0.21060294 1.0
N N53 1 0.00854717 0.78939706 0.65303883 1.0
N N54 1 0.54901694 0.65303883 0.78939706 1.0
N N55 1 0.45098306 0.21060294 0.34696117 1.0
N N56 1 0.27355154 0.59440499 0.85849193 1.0
N N57 1 0.72644846 0.14150807 0.40559501 1.0
N N58 1 0.72644846 0.40559501 0.14150807 1.0
N N59 1 0.27355154 0.85849193 0.59440499 1.0
N N60 1 0.98303959 0.60973474 0.96475548 1.0
N N61 1 0.01696041 0.03524452 0.39026526 1.0
N N62 1 0.55752981 0.39026526 0.03524452 1.0
N N63 1 0.44247019 0.96475548 0.60973474 1.0
N N64 1 0.01696041 0.39026526 0.03524452 1.0
N N65 1 0.98303959 0.96475548 0.60973474 1.0
N N66 1 0.44247019 0.60973474 0.96475548 1.0
N N67 1 0.55752981 0.03524452 0.39026526 1.0
N N68 1 0.91361169 0.51628904 0.12484862 1.0
N N69 1 0.08638831 0.87515138 0.48371096 1.0
N N70 1 0.55474935 0.48371096 0.87515138 1.0
N N71 1 0.44525065 0.12484862 0.51628904 1.0
N N72 1 0.08638831 0.48371096 0.87515138 1.0
N N73 1 0.91361169 0.12484862 0.51628904 1.0
N N74 1 0.44525065 0.51628904 0.12484862 1.0
N N75 1 0.55474935 0.87515138 0.48371096 1.0
N N76 1 0.16412894 0.59505491 0.07668722 1.0
N N77 1 0.83587106 0.92331278 0.40494509 1.0
N N78 1 0.83587106 0.40494509 0.92331278 1.0
N N79 1 0.16412894 0.07668722 0.59505491 1.0
N N80 1 0.86607505 0.69502326 0.09836703 1.0
N N81 1 0.13392495 0.90163297 0.30497674 1.0
N N82 1 0.65946534 0.30497674 0.90163297 1.0
N N83 1 0.34053466 0.09836703 0.69502326 1.0
N N84 1 0.13392495 0.30497674 0.90163297 1.0
N N85 1 0.86607505 0.09836703 0.69502326 1.0
N N86 1 0.34053466 0.69502326 0.09836703 1.0
N N87 1 0.65946534 0.90163297 0.30497674 1.0
N N88 1 0.56905746 0.78425189 0.07763319 1.0
N N89 1 0.43094254 0.92236681 0.21574811 1.0
N N90 1 0.43094254 0.21574811 0.92236681 1.0
N N91 1 0.56905746 0.07763319 0.78425189 1.0
N N92 1 0.73902470 0.85172421 0.14827579 1.0
N N93 1 0.26097530 0.85172421 0.14827579 1.0
N N94 1 0.73902470 0.14827579 0.85172421 1.0
N N95 1 0.26097530 0.14827579 0.85172421 1.0
