C3N4

弹性数据 ELA

MP-ID: mp-971683 · Space group: P3_1 (#144)

Materials Project API

Basic Information

Formula

C3N4

MP-ID

mp-971683

Elements

Sites

Density

2.3369

g/cm³

Volume

196.24

Å³

Cell a

4.7159

Cell b

4.7159

Cell c

10.1890

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3_1

Point Group

Crystal System

Trigonal

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 21)

2θ	d (Å)	I	hkl
23.47	3.7909	11.3	(1,0,-1,1)
26.24	3.3963	100.0	(0,0,0,3)
28.00	3.1865	9.9	(1,0,-1,2)
34.34	2.6114	7.9	(1,0,-1,3)
41.79	2.1613	3.5	(1,0,-1,4)
44.36	2.0420	1.1	(2,0,-2,0)
45.29	2.0022	14.6	(2,0,-2,1)
48.00	1.8954	7.0	(2,0,-2,2)
48.00	1.8954	3.5	(2,-2,0,2)
50.02	1.8234	2.1	(1,0,-1,5)
54.00	1.6982	4.1	(0,0,0,6)
57.88	1.5933	2.4	(2,0,-2,4)
57.88	1.5933	1.2	(2,-2,0,4)
58.90	1.5680	1.7	(1,0,-1,6)
64.61	1.4424	1.1	(2,0,-2,5)
71.46	1.3202	1.4	(3,-1,-2,4)
81.67	1.1790	1.9	(4,-2,-2,0)
82.33	1.1712	1.6	(4,-2,-2,1)
84.32	1.1486	1.4	(4,-2,-2,2)
87.60	1.1138	1.3	(2,2,-4,3)
87.60	1.1138	2.6	(4,-2,-2,3)

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Energy Properties

Formation Energy/atom

0.12168

eV/atom

Energy/atom

-9.35785

eV/atom

Energy above Hull

0.1217

eV/atom

Uncorrected Energy

-8.3909

eV/atom

Volume/atom

9.34

Å³

c/a Ratio

2.1606

Electronic Properties

Metallic

Non-metal

Band Gap

2.185

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

K_VRH

68.864

GPa

G_VRH

51.344

GPa

Young's Modulus E

123.371

GPa

Poisson Ratio ν

0.201

Pugh Ratio K/G

1.341

Vickers Hardness Est.

11.207

GPa

Ductility

Ductile

Anisotropy

155.329

Lame λ

34.635

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

1.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

155.3290

Homogeneous Poisson ν

0.2010

Debye Temperature

731.3

Sound Velocity

5,175.5

m/s

Homogeneity

0.2010

Related Tasks

Related computation task IDs (3)

aaacdhku aaaclqft aaadagsg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-971683

Reference Citation

The crystal structure and related material properties of C3N4 were obtained from the Materials Project database (MP-ID: mp-971683, 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_C3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71589313
_cell_length_b   4.71589313
_cell_length_c   10.18895900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998778
_symmetry_Int_Tables_number   1
_chemical_formula_structural   C3N4
_chemical_formula_sum   'C9 N12'
_cell_volume   196.24039486
_cell_formula_units_Z   3
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  0.83672100  0.97183800  0.32184000  1.0
  C  C1  1  0.30802400  0.44439100  0.33297700  1.0
  C  C2  1  0.83770500  0.44632800  0.34502400  1.0
  C  C3  1  0.55367200  0.39137700  0.67835800  1.0
  C  C4  1  0.02816200  0.86488300  0.65517400  1.0
  C  C5  1  0.55560900  0.86363300  0.66631100  1.0
  C  C6  1  0.13636700  0.69197600  0.99964400  1.0
  C  C7  1  0.60862300  0.16229500  0.01169100  1.0
  C  C8  1  0.13511700  0.16327900  0.98850700  1.0
  N  N9  1  0.86903000  0.02553700  0.62696400  1.0
  N  N10  1  0.39348400  0.55145600  0.70556200  1.0
  N  N11  1  0.87463000  0.54426700  0.66706300  1.0
  N  N12  1  0.45573300  0.33036300  0.00039600  1.0
  N  N13  1  0.97446300  0.84349400  0.96029800  1.0
  N  N14  1  0.44854400  0.84202800  0.03889600  1.0
  N  N15  1  0.15797200  0.60651600  0.37222900  1.0
  N  N16  1  0.66963700  0.12537000  0.33373000  1.0
  N  N17  1  0.15650600  0.13097000  0.29363100  1.0
  N  N18  1  0.66267000  0.62169800  0.33380400  1.0
  N  N19  1  0.37830200  0.04097200  0.66713700  1.0
  N  N20  1  0.95902800  0.33733000  0.00047000  1.0

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