C3N

传统材料 TRA

MP-ID: mp-1014311 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

C3N

MP-ID

mp-1014311

Elements

Sites

Density

3.0420

g/cm³

Volume

27.31

Å³

Cell a

3.3804

Cell b

3.3804

Cell c

3.3804

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 3)

2θ	d (Å)	I	hkl
32.44	2.7601	1.9	(1,0,0)
54.27	1.6902	100.0	(2,1,1)
80.34	1.1952	12.0	(2,2,0)

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Energy Properties

Formation Energy/atom

4.21180

eV/atom

Energy/atom

-5.53082

eV/atom

Energy above Hull

4.2118

eV/atom

Uncorrected Energy

-4.7036

eV/atom

Volume/atom

6.83

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

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

Score

0.521

Family

Binary Alloy

Matrix Element

C · 0.750

Related Tasks

Related computation task IDs (5)

aaadnrtz aaadwlev aaadybnh aaaetsvi aaafiuja

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1014311

Reference Citation

The crystal structure and related material properties of C3N were obtained from the Materials Project database (MP-ID: mp-1014311, 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…

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Raw CIF Data

# generated using pymatgen
data_C3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38042155
_cell_length_b   3.38042155
_cell_length_c   3.38042155
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   C3N
_chemical_formula_sum   'C3 N1'
_cell_volume   27.31477242
_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  0.75000000  0.75000000  0.75000000  1.0
  C  C2  1  0.25000000  0.25000000  0.25000000  1.0
  N  N3  1  0.00000000  0.00000000  0.00000000  1.0

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