C3N
Traditional Materials TRAMP-ID: mp-1014298 · Space group: Cmmm (#65)
Basic Information
Formula
C3N
MP-ID
mp-1014298
Elements
2
Sites
4
Density
2.1851
g/cm³
Volume
38.03
ų
Cell a
3.5910
Å
Cell b
3.5910
Å
Cell c
4.7224
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
141.36
°
Space Group
Cmmm
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 |
|---|---|---|---|
| 18.79 | 4.7224 | 4.5 | (0,0,1) |
| 26.30 | 3.3888 | 100.0 | (1,-1,0) |
| 32.52 | 2.7532 | 2.0 | (1,-1,1) |
| 40.22 | 2.2424 | 7.3 | (1,0,0) |
| 44.74 | 2.0256 | 12.6 | (1,0,1) |
| 54.13 | 1.6944 | 7.0 | (2,-2,0) |
| 56.18 | 1.6373 | 1.9 | (2,-1,0) |
| 56.60 | 1.6260 | 6.0 | (1,0,2) |
| 59.78 | 1.5469 | 3.9 | (2,-1,1) |
| 69.92 | 1.3455 | 2.6 | (2,-1,2) |
| 73.51 | 1.2884 | 5.0 | (1,0,3) |
| 80.91 | 1.1881 | 1.6 | (1,1,0) |
| 81.53 | 1.1806 | 1.3 | (0,0,4) |
| 84.88 | 1.1424 | 1.1 | (3,-2,1) |
| 85.59 | 1.1348 | 3.2 | (2,-1,3) |
| 86.08 | 1.1296 | 1.4 | (3,-3,0) |
| 86.88 | 1.1212 | 2.7 | (2,0,0) |
| 87.49 | 1.1149 | 2.2 | (1,-1,4) |
Energy Properties
Formation Energy/atom
1.79863
eV/atom
Energy/atom
-7.94398
eV/atom
Energy above Hull
1.7986
eV/atom
Uncorrected Energy
-7.1167
eV/atom
Volume/atom
9.51
ų
c/a Ratio
1.3151
Electronic Properties
Metallic
Metal
Band Gap
0
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
0.000020
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-1014298
Reference Citation
The crystal structure and related material properties of C3N were obtained from the Materials Project database (MP-ID: mp-1014298, 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 3.59099377
_cell_length_b 3.59099377
_cell_length_c 4.72244100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.35895514
_symmetry_Int_Tables_number 1
_chemical_formula_structural C3N
_chemical_formula_sum 'C3 N1'
_cell_volume 38.02647486
_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 0.50000000 0.50000000 0.50000000 1.0
C C1 1 0.50000000 0.50000000 0.77689600 1.0
C C2 1 0.50000000 0.50000000 0.22310400 1.0
N N3 1 0.00000000 0.00000000 0.00000000 1.0
