C3N
传统材料 TRAMP-ID: mp-1014287 · Space group: P4/mmm (#123)
Basic Information
Formula
C3N
MP-ID
mp-1014287
Elements
2
Sites
8
Density
2.3622
g/cm³
Volume
70.35
ų
Cell a
3.3843
Å
Cell b
3.3843
Å
Cell c
6.1423
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.42 | 6.1423 | 100.0 | (0,0,1) |
| 26.33 | 3.3843 | 28.5 | (1,0,0) |
| 29.08 | 3.0711 | 15.0 | (0,0,2) |
| 30.15 | 2.9642 | 24.8 | (1,0,1) |
| 37.59 | 2.3931 | 27.8 | (1,1,0) |
| 39.63 | 2.2743 | 1.4 | (1,0,2) |
| 40.45 | 2.2298 | 2.6 | (1,1,1) |
| 44.24 | 2.0474 | 1.9 | (0,0,3) |
| 52.22 | 1.7518 | 5.9 | (1,0,3) |
| 54.21 | 1.6922 | 23.2 | (2,0,0) |
| 56.40 | 1.6314 | 4.4 | (2,0,1) |
| 59.41 | 1.5557 | 1.2 | (1,1,3) |
| 60.27 | 1.5356 | 1.1 | (0,0,4) |
| 61.24 | 1.5135 | 2.5 | (2,1,0) |
| 62.69 | 1.4821 | 3.3 | (2,0,2) |
| 63.28 | 1.4696 | 2.9 | (2,1,1) |
| 66.91 | 1.3984 | 7.6 | (1,0,4) |
| 72.46 | 1.3043 | 1.1 | (2,0,3) |
| 78.61 | 1.2171 | 2.7 | (2,1,3) |
| 80.23 | 1.1965 | 5.5 | (2,2,0) |
| 82.05 | 1.1745 | 1.2 | (2,2,1) |
| 85.37 | 1.1372 | 1.3 | (2,0,4) |
| 87.49 | 1.1149 | 1.0 | (2,2,2) |
| 89.73 | 1.0929 | 3.9 | (1,1,5) |
Energy Properties
Formation Energy/atom
2.82137
eV/atom
Energy/atom
-6.92125
eV/atom
Energy above Hull
2.8214
eV/atom
Uncorrected Energy
-6.0940
eV/atom
Volume/atom
8.79
ų
c/a Ratio
1.8149
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0280
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000400
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-1014287
Reference Citation
The crystal structure and related material properties of C3N were obtained from the Materials Project database (MP-ID: mp-1014287, 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 3.38430400
_cell_length_b 3.38430400
_cell_length_c 6.14226700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C3N
_chemical_formula_sum 'C6 N2'
_cell_volume 70.35053840
_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 0.00000000 0.00000000 0.79806500 1.0
C C1 1 0.00000000 0.00000000 0.20193500 1.0
C C2 1 0.00000000 0.50000000 0.50000000 1.0
C C3 1 0.50000000 0.00000000 0.50000000 1.0
C C4 1 0.50000000 0.50000000 0.61945400 1.0
C C5 1 0.50000000 0.50000000 0.38054600 1.0
N N6 1 0.00000000 0.00000000 0.00000000 1.0
N N7 1 0.00000000 0.00000000 0.50000000 1.0
