Si3N4

Elasticity Data ELA

MP-ID: mp-988 · Space group: P6_3/m (#176)

Materials Project API

Basic Information

Formula

Si3N4

MP-ID

mp-988

Elements

Sites

Density

3.2021

g/cm³

Volume

145.50

Å³

Cell a

7.6045

Cell b

7.6045

Cell c

2.9052

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/m

Point Group

6/m

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
13.44	6.5857	37.4	(1,0,-1,0)
23.40	3.8023	35.3	(2,-1,-1,0)
27.08	3.2929	96.6	(2,0,-2,0)
33.72	2.6581	100.0	(1,0,-1,1)
36.08	2.4892	95.9	(3,-1,-2,0)
39.02	2.3085	6.9	(2,-1,-1,1)
41.12	2.1952	2.6	(3,0,-3,0)
41.45	2.1785	34.7	(2,0,-2,1)
47.85	1.9011	7.4	(4,-2,-2,0)
48.14	1.8902	4.9	(3,-1,-2,1)
49.93	1.8266	12.2	(4,-1,-3,0)
52.23	1.7515	14.8	(0,3,-3,1)
52.23	1.7515	29.6	(3,0,-3,1)
57.97	1.5908	9.2	(2,2,-4,1)
57.97	1.5908	4.6	(4,-2,-2,1)
59.81	1.5463	6.2	(4,-1,-3,1)
61.36	1.5109	17.7	(5,-2,-3,0)
64.11	1.4526	18.3	(0,0,0,2)
64.88	1.4371	8.6	(5,-1,-4,0)
65.12	1.4324	1.5	(4,0,-4,1)
69.24	1.3570	2.4	(2,-1,-1,2)
70.22	1.3404	20.7	(3,-5,2,1)
70.22	1.3404	34.2	(5,-2,-3,1)
70.91	1.3290	9.3	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-1.32094

eV/atom

Energy/atom

-10.29756

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.2976

eV/atom

Volume/atom

10.39

Å³

c/a Ratio

0.3820

Electronic Properties

Metallic

Non-metal

Band Gap

4.250

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

234.569

GPa

G_VRH

122.364

GPa

Young's Modulus E

312.716

GPa

Poisson Ratio ν

0.278

Pugh Ratio K/G

1.917

Vickers Hardness Est.

12.547

GPa

Ductility

Brittle

Anisotropy

0.361

Lame λ

152.993

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

1.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3610

Homogeneous Poisson ν

0.2780

Debye Temperature

939.1

Sound Velocity

6,885.8

m/s

Homogeneity

0.2780

Related Tasks

Related computation task IDs (6)

aaacmysy aaadmwkb aaadryth aaaelcni aaaeuouh aaafijpu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-988

Reference Citation

The crystal structure and related material properties of Si3N4 were obtained from the Materials Project database (MP-ID: mp-988, 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_Si3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.60454420
_cell_length_b   7.60454467
_cell_length_c   2.90519908
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999909
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si3N4
_chemical_formula_sum   'Si6 N8'
_cell_volume   145.49663109
_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
  Si  Si0  1  0.23108242  0.82494614  0.75000000  1.0
  Si  Si1  1  0.40613627  0.23108242  0.25000000  1.0
  Si  Si2  1  0.82494614  0.59386373  0.25000000  1.0
  Si  Si3  1  0.17505386  0.40613627  0.75000000  1.0
  Si  Si4  1  0.59386373  0.76891758  0.75000000  1.0
  Si  Si5  1  0.76891758  0.17505386  0.25000000  1.0
  N  N6  1  0.33333300  0.66666700  0.75000000  1.0
  N  N7  1  0.66666700  0.33333300  0.25000000  1.0
  N  N8  1  0.96919448  0.66985339  0.75000000  1.0
  N  N9  1  0.29934008  0.96919448  0.25000000  1.0
  N  N10  1  0.66985339  0.70065992  0.25000000  1.0
  N  N11  1  0.33014661  0.29934008  0.75000000  1.0
  N  N12  1  0.03080552  0.33014661  0.25000000  1.0
  N  N13  1  0.70065992  0.03080552  0.75000000  1.0

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