C3N
传统材料 TRAMP-ID: mp-1014296 · Space group: Cmcm (#63)
Basic Information
Formula
C3N
MP-ID
mp-1014296
Elements
2
Sites
8
Density
2.4115
g/cm³
Volume
68.91
ų
Cell a
2.4321
Å
Cell b
2.4321
Å
Cell c
13.4530
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.16 | 6.7265 | 1.4 | (0,0,0,2) |
| 26.50 | 3.3633 | 100.0 | (0,0,0,4) |
| 42.94 | 2.1063 | 1.4 | (1,-1,0,0) |
| 43.49 | 2.0810 | 2.5 | (1,-1,0,1) |
| 43.49 | 2.0808 | 3.8 | (1,0,-1,1) |
| 45.10 | 2.0101 | 1.0 | (1,-1,0,2) |
| 45.11 | 2.0100 | 8.4 | (1,0,-1,2) |
| 47.70 | 1.9065 | 1.8 | (1,-1,0,3) |
| 47.71 | 1.9064 | 2.7 | (1,0,-1,3) |
| 51.17 | 1.7851 | 1.4 | (1,-1,0,4) |
| 54.57 | 1.6816 | 7.0 | (0,0,0,8) |
| 55.40 | 1.6585 | 1.4 | (1,0,-1,5) |
| 60.29 | 1.5351 | 2.6 | (1,0,-1,6) |
| 78.68 | 1.2161 | 2.8 | (2,-1,-1,0) |
| 78.69 | 1.2160 | 1.8 | (1,1,-2,0) |
| 84.77 | 1.1436 | 4.5 | (2,-1,-1,4) |
| 84.78 | 1.1435 | 3.0 | (1,1,-2,4) |
| 86.89 | 1.1211 | 1.4 | (0,0,0,12) |
Energy Properties
Formation Energy/atom
0.31069
eV/atom
Energy/atom
-9.43193
eV/atom
Energy above Hull
0.3107
eV/atom
Uncorrected Energy
-8.6047
eV/atom
Volume/atom
8.61
ų
c/a Ratio
5.5314
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
1.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.521
Family
Binary Alloy
Matrix Element
C · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1014296
Reference Citation
The crystal structure and related material properties of C3N were obtained from the Materials Project database (MP-ID: mp-1014296, 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_C3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43211913
_cell_length_b 2.43211913
_cell_length_c 13.45298600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00405665
_symmetry_Int_Tables_number 1
_chemical_formula_structural C3N
_chemical_formula_sum 'C6 N2'
_cell_volume 68.91301563
_cell_formula_units_Z 2
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 0.03784600 0.96215400 0.25000000 1.0
C C1 1 0.96215400 0.03784600 0.75000000 1.0
C C2 1 0.66679100 0.33320900 0.99985700 1.0
C C3 1 0.33320900 0.66679100 0.00014300 1.0
C C4 1 0.33320900 0.66679100 0.49985700 1.0
C C5 1 0.66679100 0.33320900 0.50014300 1.0
N N6 1 0.70445200 0.29554800 0.25000000 1.0
N N7 1 0.29554800 0.70445200 0.75000000 1.0
