C3N
Traditional Materials TRAMP-ID: mp-1014286 · Space group: P6_3/mcm (#193)
Basic Information
Formula
C3N
MP-ID
mp-1014286
Elements
2
Sites
8
Density
2.1702
g/cm³
Volume
76.58
ų
Cell a
3.7569
Å
Cell b
3.7569
Å
Cell c
6.2647
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mcm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.41 | 3.2536 | 50.0 | (0,1,-1,0) |
| 27.41 | 3.2536 | 100.0 | (1,0,-1,0) |
| 28.50 | 3.1324 | 23.1 | (0,0,0,2) |
| 50.74 | 1.7993 | 11.9 | (1,1,-2,1) |
| 50.74 | 1.7993 | 5.9 | (2,-1,-1,1) |
| 57.18 | 1.6110 | 9.8 | (1,1,-2,2) |
| 57.18 | 1.6110 | 4.9 | (2,-1,-1,2) |
| 58.97 | 1.5662 | 8.8 | (0,0,0,4) |
| 64.55 | 1.4437 | 3.4 | (0,2,-2,2) |
| 64.55 | 1.4437 | 3.4 | (2,-2,0,2) |
| 64.55 | 1.4437 | 3.4 | (2,0,-2,2) |
| 66.23 | 1.4112 | 3.6 | (0,1,-1,4) |
| 66.23 | 1.4112 | 7.3 | (1,0,-1,4) |
| 67.01 | 1.3966 | 2.0 | (1,-2,1,3) |
| 67.01 | 1.3966 | 2.0 | (1,1,-2,3) |
| 67.01 | 1.3966 | 2.0 | (2,-1,-1,3) |
| 79.41 | 1.2067 | 1.6 | (1,-3,2,1) |
| 79.41 | 1.2067 | 1.6 | (1,2,-3,1) |
| 79.41 | 1.2067 | 1.6 | (2,-3,1,1) |
| 79.41 | 1.2067 | 1.6 | (2,1,-3,1) |
| 79.41 | 1.2067 | 3.1 | (3,-1,-2,1) |
| 84.67 | 1.1447 | 1.6 | (1,-3,2,2) |
| 84.67 | 1.1447 | 1.6 | (1,2,-3,2) |
| 84.67 | 1.1447 | 1.6 | (2,-3,1,2) |
Energy Properties
Formation Energy/atom
3.80116
eV/atom
Energy/atom
-5.94145
eV/atom
Energy above Hull
3.8012
eV/atom
Uncorrected Energy
-5.9415
eV/atom
Volume/atom
9.57
ų
c/a Ratio
1.6675
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.8795
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.011490
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
1.000
Traditional Material Features
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-1014286
Reference Citation
The crystal structure and related material properties of C3N were obtained from the Materials Project database (MP-ID: mp-1014286, 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 3.75688851
_cell_length_b 3.75689151
_cell_length_c 6.26474128
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998096
_symmetry_Int_Tables_number 1
_chemical_formula_structural C3N
_chemical_formula_sum 'C6 N2'
_cell_volume 76.57567188
_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 0.76256435 0.76256391 0.75000000 1.0
C C1 1 0.23743568 1.00000000 0.75000000 1.0
C C2 1 0.00000044 0.23743609 0.75000000 1.0
C C3 1 0.23754385 0.23754456 0.25000000 1.0
C C4 1 0.76245661 0.00000000 0.25000000 1.0
C C5 1 0.99999928 0.76245544 0.25000000 1.0
N N6 1 0.99999990 0.00000000 0.00014766 1.0
N N7 1 0.99999990 0.00000000 0.49985234 1.0
