C3N

Traditional Materials TRA

MP-ID: mp-1014214 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

C3N

MP-ID

mp-1014214

Elements

Sites

Density

2.2741

g/cm³

Volume

36.54

Å³

Cell a

3.3183

Cell b

3.3183

Cell c

3.3183

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 6)

2θ	d (Å)	I	hkl
26.87	3.3183	100.0	(1,0,0)
47.46	1.9158	9.6	(1,1,1)
55.38	1.6591	24.5	(2,0,0)
62.60	1.4840	17.0	(2,1,0)
82.16	1.1732	12.0	(2,2,0)
88.37	1.1061	6.9	(3,0,0)

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Energy Properties

Formation Energy/atom

4.36690

eV/atom

Energy/atom

-5.37571

eV/atom

Energy above Hull

4.3669

eV/atom

Uncorrected Energy

-4.5485

eV/atom

Volume/atom

9.13

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0037

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

K_VRH

105.148

GPa

G_VRH

-167.297

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-0.629

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-5.010

Lame λ

216.679

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

1.000

Traditional Material Features

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)

aaadnpck aaadwiyd aaadydcu aaaettel aaafsjin

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1014214

Reference Citation

The crystal structure and related material properties of C3N were obtained from the Materials Project database (MP-ID: mp-1014214, 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   3.31828800
_cell_length_b   3.31828800
_cell_length_c   3.31828800
_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   'C3 N1'
_cell_volume   36.53778614
_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  0.00000000  0.00000000  0.50000000  1.0
  C  C1  1  0.00000000  0.50000000  0.00000000  1.0
  C  C2  1  0.50000000  0.00000000  0.00000000  1.0
  N  N3  1  0.00000000  0.00000000  0.00000000  1.0

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