C3N
传统材料 TRAMP-ID: mp-1014297 · Space group: P2_13 (#198)
Basic Information
Formula
C3N
MP-ID
mp-1014297
Elements
2
Sites
16
Density
1.6056
g/cm³
Volume
207.01
ų
Cell a
5.9156
Å
Cell b
5.9156
Å
Cell c
5.9156
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_13
Point Group
23
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.24 | 4.1829 | 100.0 | (1,1,0) |
| 26.09 | 3.4153 | 40.7 | (1,1,1) |
| 30.22 | 2.9578 | 1.4 | (2,0,0) |
| 33.88 | 2.6455 | 12.9 | (2,1,0) |
| 37.23 | 2.4150 | 8.8 | (2,1,1) |
| 46.03 | 1.9719 | 12.3 | (3,0,0) |
| 48.68 | 1.8707 | 2.2 | (3,1,0) |
| 51.22 | 1.7836 | 1.5 | (3,1,1) |
| 56.05 | 1.6407 | 1.2 | (3,2,0) |
| 58.37 | 1.5810 | 1.6 | (3,2,1) |
| 62.84 | 1.4789 | 1.0 | (4,0,0) |
| 65.00 | 1.4347 | 2.7 | (4,1,0) |
| 67.13 | 1.3943 | 1.2 | (4,1,1) |
| 69.23 | 1.3571 | 2.3 | (3,3,1) |
| 73.34 | 1.2909 | 2.3 | (4,2,1) |
| 79.35 | 1.2075 | 2.1 | (4,2,2) |
| 81.33 | 1.1831 | 2.3 | (4,3,0) |
| 83.29 | 1.1601 | 2.9 | (5,1,0) |
| 89.14 | 1.0985 | 2.3 | (5,2,0) |
Energy Properties
Formation Energy/atom
1.36496
eV/atom
Energy/atom
-8.37766
eV/atom
Energy above Hull
1.3650
eV/atom
Uncorrected Energy
-7.5504
eV/atom
Volume/atom
12.94
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
3.9999
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.019320
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-1014297
Reference Citation
The crystal structure and related material properties of C3N were obtained from the Materials Project database (MP-ID: mp-1014297, 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 5.91554600
_cell_length_b 5.91554600
_cell_length_c 5.91554600
_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 'C12 N4'
_cell_volume 207.00675024
_cell_formula_units_Z 4
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 0.40131500 0.29295800 0.83430500 1.0
C C1 1 0.16569500 0.90131500 0.20704200 1.0
C C2 1 0.79295800 0.66569500 0.59868500 1.0
C C3 1 0.90131500 0.20704200 0.16569500 1.0
C C4 1 0.66569500 0.59868500 0.79295800 1.0
C C5 1 0.29295800 0.83430500 0.40131500 1.0
C C6 1 0.59868500 0.79295800 0.66569500 1.0
C C7 1 0.83430500 0.40131500 0.29295800 1.0
C C8 1 0.20704200 0.16569500 0.90131500 1.0
C C9 1 0.09868500 0.70704200 0.33430500 1.0
C C10 1 0.33430500 0.09868500 0.70704200 1.0
C C11 1 0.70704200 0.33430500 0.09868500 1.0
N N12 1 0.41241700 0.91241700 0.58758300 1.0
N N13 1 0.91241700 0.58758300 0.41241700 1.0
N N14 1 0.58758300 0.41241700 0.91241700 1.0
N N15 1 0.08758300 0.08758300 0.08758300 1.0
