C3N
传统材料 TRAMP-ID: mp-1014324 · Space group: Imma (#74)
Basic Information
Formula
C3N
MP-ID
mp-1014324
Elements
2
Sites
8
Density
1.9230
g/cm³
Volume
86.42
ų
Cell a
5.3629
Å
Cell b
5.3629
Å
Cell c
5.3629
Å
α Angle
143.65
°
β Angle
100.80
°
γ Angle
90.41
°
Space Group
Imma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.55 | 3.7785 | 100.0 | (1,1,-1) |
| 26.07 | 3.4183 | 10.7 | (1,-1,1) |
| 29.19 | 3.0591 | 9.8 | (0,1,0) |
| 35.41 | 2.5349 | 7.8 | (2,0,0) |
| 39.53 | 2.2796 | 6.3 | (1,0,1) |
| 45.05 | 2.0123 | 2.0 | (1,2,-1) |
| 48.17 | 1.8893 | 8.1 | (2,2,-2) |
| 52.79 | 1.7342 | 2.0 | (2,1,0) |
| 55.58 | 1.6535 | 1.4 | (3,1,-1) |
| 61.74 | 1.5025 | 1.9 | (0,0,2) |
| 62.22 | 1.4921 | 3.2 | (2,-1,2) |
| 67.03 | 1.3961 | 2.7 | (1,1,1) |
| 72.57 | 1.3027 | 1.8 | (3,0,1) |
| 75.48 | 1.2595 | 1.4 | (3,3,-3) |
| 80.31 | 1.1955 | 1.4 | (1,-1,3) |
| 81.93 | 1.1759 | 1.4 | (2,2,0) |
| 85.12 | 1.1398 | 2.5 | (2,0,2) |
| 88.66 | 1.1032 | 1.2 | (1,-2,-1) |
| 89.93 | 1.0909 | 1.5 | (4,-2,2) |
Energy Properties
Formation Energy/atom
0.51661
eV/atom
Energy/atom
-9.22601
eV/atom
Energy above Hull
0.5166
eV/atom
Uncorrected Energy
-8.3988
eV/atom
Volume/atom
10.80
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
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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-1014324
Reference Citation
The crystal structure and related material properties of C3N were obtained from the Materials Project database (MP-ID: mp-1014324, 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 5.36285593
_cell_length_b 5.36285593
_cell_length_c 5.36285593
_cell_angle_alpha 143.65204853
_cell_angle_beta 100.80230235
_cell_angle_gamma 90.40947786
_symmetry_Int_Tables_number 1
_chemical_formula_structural C3N
_chemical_formula_sum 'C6 N2'
_cell_volume 86.41992728
_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 0.25000000 0.82507700 0.57507700 1.0
C C1 1 0.75000000 0.17492300 0.42492300 1.0
C C2 1 0.09967700 0.52133700 0.12101400 1.0
C C3 1 0.90032300 0.47866300 0.87898600 1.0
C C4 1 0.59967700 0.47866300 0.57834000 1.0
C C5 1 0.40032300 0.52133700 0.42166000 1.0
N N6 1 0.75000000 0.77693900 0.02693900 1.0
N N7 1 0.25000000 0.22306100 0.97306100 1.0
