Si3N4

弹性数据 ELA

MP-ID: mp-641539 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Si3N4

MP-ID

mp-641539

Elements

Sites

Density

3.8333

g/cm³

Volume

243.07

Å³

Cell a

4.5758

Cell b

5.5778

Cell c

9.5238

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
18.63	4.7619	16.0	(0,0,2)
21.55	4.1244	3.1	(1,0,1)
24.58	3.6216	30.3	(0,1,2)
25.17	3.5377	8.1	(1,1,0)
26.88	3.3163	32.4	(1,1,1)
27.02	3.2994	8.6	(1,0,2)
31.50	2.8398	5.6	(1,1,2)
32.09	2.7889	14.1	(0,2,0)
34.38	2.6083	59.6	(1,0,3)
37.37	2.4065	7.7	(0,2,2)
38.09	2.3628	89.4	(1,1,3)
38.99	2.3103	100.0	(1,2,1)
39.38	2.2879	8.2	(2,0,0)
40.55	2.2246	7.3	(2,0,1)
41.23	2.1898	18.6	(0,1,4)
42.44	2.1299	33.0	(1,2,2)
42.81	2.1121	17.7	(1,0,4)
43.81	2.0663	16.2	(2,1,1)
43.90	2.0622	1.3	(2,0,2)
46.98	1.9343	3.0	(2,1,2)
47.74	1.9050	3.9	(1,2,3)
49.08	1.8561	5.6	(2,0,3)
50.39	1.8108	4.0	(0,2,4)
51.68	1.7688	4.7	(2,2,0)

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Energy Properties

Formation Energy/atom

-1.03324

eV/atom

Energy/atom

-10.00985

eV/atom

Energy above Hull

0.2877

eV/atom

Uncorrected Energy

-7.8945

eV/atom

Volume/atom

8.68

Å³

c/a Ratio

2.0813

Electronic Properties

Metallic

Non-metal

Band Gap

3.556

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0025

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

254.919

GPa

G_VRH

160.943

GPa

Young's Modulus E

398.884

GPa

Poisson Ratio ν

0.239

Pugh Ratio K/G

1.584

Vickers Hardness Est.

19.816

GPa

Ductility

Ductile

Anisotropy

0.939

Lame λ

147.624

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

0.9390

Homogeneous Poisson ν

0.2390

Debye Temperature

1,040.4

Sound Velocity

7,184.6

m/s

Homogeneity

0.2390

Related Tasks

Related computation task IDs (2)

aaacfqku aaadxbmb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-641539

Reference Citation

The crystal structure and related material properties of Si3N4 were obtained from the Materials Project database (MP-ID: mp-641539, 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   4.57578800
_cell_length_b   5.57778500
_cell_length_c   9.52379400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si3N4
_chemical_formula_sum   'Si12 N16'
_cell_volume   243.07352445
_cell_formula_units_Z   4
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  0.56017900  0.75000000  0.09228000  1.0
  Si  Si1  1  0.06017900  0.25000000  0.40772000  1.0
  Si  Si2  1  0.49115700  0.75000000  0.77410300  1.0
  Si  Si3  1  0.43982100  0.25000000  0.90772000  1.0
  Si  Si4  1  0.00884300  0.75000000  0.27410300  1.0
  Si  Si5  1  0.93982100  0.75000000  0.59228000  1.0
  Si  Si6  1  0.99115700  0.25000000  0.72589700  1.0
  Si  Si7  1  0.50000000  0.00000000  0.50000000  1.0
  Si  Si8  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si9  1  0.50884300  0.25000000  0.22589700  1.0
  Si  Si10  1  0.00000000  0.50000000  0.00000000  1.0
  Si  Si11  1  0.50000000  0.50000000  0.50000000  1.0
  N  N12  1  0.31248500  0.75000000  0.59171500  1.0
  N  N13  1  0.18751500  0.75000000  0.09171500  1.0
  N  N14  1  0.24210800  0.00475000  0.33744700  1.0
  N  N15  1  0.24349300  0.25000000  0.57138900  1.0
  N  N16  1  0.75789200  0.50475000  0.66255300  1.0
  N  N17  1  0.75789200  0.99525000  0.66255300  1.0
  N  N18  1  0.74210800  0.50475000  0.16255300  1.0
  N  N19  1  0.75650700  0.75000000  0.42861100  1.0
  N  N20  1  0.25789200  0.49525000  0.83744700  1.0
  N  N21  1  0.74210800  0.99525000  0.16255300  1.0
  N  N22  1  0.25650700  0.25000000  0.07138900  1.0
  N  N23  1  0.25789200  0.00475000  0.83744700  1.0
  N  N24  1  0.68751500  0.25000000  0.40828500  1.0
  N  N25  1  0.74349300  0.75000000  0.92861100  1.0
  N  N26  1  0.24210800  0.49525000  0.33744700  1.0
  N  N27  1  0.81248500  0.25000000  0.90828500  1.0

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