CN2
弹性数据 ELAMP-ID: mp-1009818 · Space group: I-4m2 (#119)
Basic Information
Formula
CN2
MP-ID
mp-1009818
Elements
2
Sites
3
Density
3.6397
g/cm³
Volume
18.26
ų
Cell a
3.4671
Å
Cell b
3.4671
Å
Cell c
3.4671
Å
α Angle
138.28
°
β Angle
138.28
°
γ Angle
60.47
°
Space Group
I-4m2
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 29.83 | 2.9955 | 4.9 | (1,1,-1) |
| 39.48 | 2.2828 | 100.0 | (1,0,-1) |
| 52.41 | 1.7459 | 8.5 | (1,-1,0) |
| 59.54 | 1.5527 | 11.0 | (2,1,-2) |
| 61.47 | 1.5084 | 7.1 | (2,0,-1) |
| 61.96 | 1.4978 | 1.7 | (2,2,-2) |
| 77.29 | 1.2345 | 9.5 | (1,-1,1) |
| 85.40 | 1.1368 | 13.2 | (3,1,-2) |
Energy Properties
Formation Energy/atom
0.73034
eV/atom
Energy/atom
-8.67124
eV/atom
Energy above Hull
0.7303
eV/atom
Uncorrected Energy
-7.6629
eV/atom
Volume/atom
6.09
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
0.141
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų
Elastic Properties
KVRH
397.571
GPa
GVRH
291.210
GPa
Young's Modulus E
702.186
GPa
Poisson Ratio ν
0.206
Pugh Ratio K/G
1.365
Vickers Hardness Est.
35.406
GPa
Ductility
Ductile
Anisotropy
2.043
Lame λ
203.431
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
1.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.0430
Homogeneous Poisson ν
0.2060
Debye Temperature
1,610.7
K
Sound Velocity
9,881.0
m/s
Homogeneity
0.2060
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009818
Reference Citation
The crystal structure and related material properties of CN2 were obtained from the Materials Project database (MP-ID: mp-1009818, database version v2026.04.13).
Literature Citation
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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_CN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46713149
_cell_length_b 3.46713149
_cell_length_c 3.46713149
_cell_angle_alpha 138.28339519
_cell_angle_beta 138.28339519
_cell_angle_gamma 60.46924186
_symmetry_Int_Tables_number 1
_chemical_formula_structural CN2
_chemical_formula_sum 'C1 N2'
_cell_volume 18.26045118
_cell_formula_units_Z 1
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
C C0 1 0.25000000 0.75000000 0.50000000 1.0
N N1 1 0.61191000 0.61191000 0.00000000 1.0
N N2 1 0.38809000 0.38809000 0.00000000 1.0
