C3N

Traditional Materials TRA

MP-ID: mp-1014281 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

C3N

MP-ID

mp-1014281

Elements

Sites

Density

1.2961

g/cm³

Volume

64.11

Å³

Cell a

5.2325

Cell b

5.2325

Cell c

2.3934

α Angle

90.00

β Angle

90.00

γ Angle

101.95

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
17.32	5.1190	7.5	(1,0,0)
21.86	4.0651	100.0	(1,-1,0)
27.07	3.2945	87.3	(1,1,0)
35.06	2.5595	44.2	(2,0,0)
35.83	2.5064	17.5	(2,-1,0)
37.58	2.3934	8.0	(0,0,1)
41.66	2.1682	8.8	(1,0,1)
43.90	2.0625	3.1	(1,-1,1)
44.58	2.0326	1.6	(2,-2,0)
46.92	1.9364	6.8	(1,1,1)
52.33	1.7482	3.0	(2,0,1)
52.93	1.7298	1.6	(3,-1,0)
53.72	1.7063	3.6	(3,0,0)
55.81	1.6473	5.9	(2,2,0)
58.12	1.5871	2.3	(2,1,1)
58.46	1.5787	8.3	(3,-2,0)
60.66	1.5267	5.2	(3,1,0)
69.24	1.3569	1.4	(2,2,1)
71.60	1.3178	1.8	(3,-2,1)
72.30	1.3069	3.7	(4,-1,0)
80.21	1.1967	1.6	(0,0,2)
84.37	1.1480	1.7	(1,-1,2)
84.46	1.1470	1.1	(4,-1,1)
84.75	1.1438	2.6	(4,-3,0)

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Energy Properties

Formation Energy/atom

2.09678

eV/atom

Energy/atom

-7.64584

eV/atom

Energy above Hull

2.0968

eV/atom

Uncorrected Energy

-6.8186

eV/atom

Volume/atom

16.03

Å³

c/a Ratio

0.4574

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2112

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003290

μB/Å³

Elastic Properties

Elastic data not available

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)

aaadntvf aaadwixh aaadyasw aaaetczn aaafsnqr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1014281

Reference Citation

The crystal structure and related material properties of C3N were obtained from the Materials Project database (MP-ID: mp-1014281, 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   5.23247937
_cell_length_b   5.23247937
_cell_length_c   2.39343200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   101.95490355
_symmetry_Int_Tables_number   1
_chemical_formula_structural   C3N
_chemical_formula_sum   'C3 N1'
_cell_volume   64.10812168
_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  0.58078800  0.41921200  0.00000000  1.0
  C  C2  1  0.41921200  0.58078800  0.00000000  1.0
  N  N3  1  0.00000000  0.00000000  0.00000000  1.0

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