C3N
传统材料 TRAMP-ID: mp-1014333 · Space group: P2_12_12_1 (#19)
Basic Information
Formula
C3N
MP-ID
mp-1014333
Elements
2
Sites
16
Density
1.7633
g/cm³
Volume
188.49
ų
Cell a
4.3251
Å
Cell b
4.7756
Å
Cell c
9.1256
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_12_12_1
Point Group
222
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 21.00 | 4.2312 | 90.5 | (0,1,1) |
| 22.75 | 3.9083 | 13.0 | (1,0,1) |
| 27.03 | 3.2990 | 2.2 | (0,1,2) |
| 27.83 | 3.2058 | 100.0 | (1,1,0) |
| 28.43 | 3.1390 | 1.5 | (1,0,2) |
| 34.18 | 2.6231 | 19.7 | (1,1,2) |
| 36.10 | 2.4881 | 4.9 | (1,0,3) |
| 37.67 | 2.3878 | 1.7 | (0,2,0) |
| 41.77 | 2.1625 | 10.2 | (2,0,0) |
| 42.74 | 2.1156 | 12.1 | (0,2,2) |
| 44.46 | 2.0376 | 9.8 | (1,2,1) |
| 46.47 | 1.9542 | 2.3 | (2,0,2) |
| 47.20 | 1.9256 | 3.9 | (2,1,1) |
| 47.86 | 1.9004 | 1.1 | (1,2,2) |
| 49.01 | 1.8588 | 3.0 | (1,1,4) |
| 53.16 | 1.7228 | 1.5 | (1,2,3) |
| 57.50 | 1.6029 | 2.2 | (2,2,0) |
| 61.30 | 1.5123 | 4.9 | (2,2,2) |
| 65.55 | 1.4240 | 1.1 | (3,0,1) |
| 65.78 | 1.4197 | 4.6 | (1,3,2) |
| 67.91 | 1.3802 | 1.1 | (3,1,0) |
| 68.25 | 1.3741 | 1.4 | (1,1,6) |
| 71.40 | 1.3211 | 2.8 | (3,1,2) |
| 72.00 | 1.3115 | 1.0 | (2,2,4) |
Energy Properties
Formation Energy/atom
0.66053
eV/atom
Energy/atom
-9.08209
eV/atom
Energy above Hull
0.6605
eV/atom
Uncorrected Energy
-8.2548
eV/atom
Volume/atom
11.78
ų
c/a Ratio
2.1099
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0018
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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-1014333
Reference Citation
The crystal structure and related material properties of C3N were obtained from the Materials Project database (MP-ID: mp-1014333, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_C3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32507100
_cell_length_b 4.77556700
_cell_length_c 9.12560400
_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 188.48630577
_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 0.13798400 0.31671400 0.43373100 1.0
C C1 1 0.36201600 0.68328600 0.93373100 1.0
C C2 1 0.63798400 0.18328600 0.56626900 1.0
C C3 1 0.86201600 0.81671400 0.06626900 1.0
C C4 1 0.65554200 0.83480900 0.93653200 1.0
C C5 1 0.84445800 0.16519100 0.43653200 1.0
C C6 1 0.15554200 0.66519100 0.06346800 1.0
C C7 1 0.34445800 0.33480900 0.56346800 1.0
C C8 1 0.71254300 0.05300600 0.69284300 1.0
C C9 1 0.78745700 0.94699400 0.19284300 1.0
C C10 1 0.21254300 0.44699400 0.30715700 1.0
C C11 1 0.28745700 0.55300600 0.80715700 1.0
N N12 1 0.74042900 0.98518800 0.82073700 1.0
N N13 1 0.75957100 0.01481200 0.32073700 1.0
N N14 1 0.24042900 0.51481200 0.17926300 1.0
N N15 1 0.25957100 0.48518800 0.67926300 1.0
