material

Si3N4
ID:

mp-603694
DOI:

10.17188/1277366

Tags: Silicon nitride - alpha

Material Details

Final Magnetic Moment
4.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-0.570 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.742 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
3.21 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Si3N4
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P31c [159]
Hall
P 3 2c
Point Group
3m
Crystal System
trigonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.001 51.5
Te2W (mp-22693) <0 1 0> <1 0 1> 0.002 269.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.002 154.5
C (mp-48) <0 0 1> <0 0 1> 0.003 206.0
C (mp-66) <1 1 1> <0 0 1> 0.007 154.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.015 206.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.025 51.5
Si (mp-149) <1 1 1> <0 0 1> 0.030 51.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.033 206.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.039 206.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.045 154.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.046 154.5
BN (mp-984) <1 0 0> <1 0 1> 0.051 134.7
BN (mp-984) <0 0 1> <0 0 1> 0.074 154.5
AlN (mp-661) <0 0 1> <1 0 0> 0.081 347.5
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.089 304.1
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.096 269.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.110 154.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.118 206.0
WS2 (mp-224) <1 0 0> <1 0 1> 0.118 134.7
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.131 130.3
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.165 43.4
GaN (mp-804) <0 0 1> <1 0 0> 0.168 217.2
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.176 304.1
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.177 217.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.180 150.5
AlN (mp-661) <1 0 0> <1 0 0> 0.202 173.8
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.209 217.2
NaCl (mp-22862) <1 1 0> <1 1 0> 0.212 225.7
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.239 347.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.239 217.2
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.260 130.3
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.294 75.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.300 206.0
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.300 217.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.303 225.7
Ag (mp-124) <1 1 1> <0 0 1> 0.309 206.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.315 347.5
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.319 301.0
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.326 225.7
Mg (mp-153) <0 0 1> <1 0 0> 0.327 347.5
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.328 260.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.333 130.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.335 51.5
ZnO (mp-2133) <0 0 1> <1 1 0> 0.337 75.2
GaP (mp-2490) <1 1 1> <0 0 1> 0.339 51.5
Al (mp-134) <1 0 0> <1 0 0> 0.340 130.3
PbS (mp-21276) <1 0 0> <1 1 1> 0.343 182.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.347 130.3
AlN (mp-661) <1 1 0> <1 0 0> 0.349 347.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
401 137 119 0 -13 0
137 401 119 -0 13 0
119 119 438 0 0 0
0 -0 0 124 0 13
-13 13 0 0 124 0
0 0 0 13 0 132
Compliance Tensor Sij (10-12Pa-1)
3 -0.9 -0.6 0 0.4 0
-0.9 3 -0.6 0 -0.4 0
-0.6 -0.6 2.6 0 0 0
0 0 0 8.1 0 -0.8
0.4 -0.4 0 0 8.1 0
0 0 0 -0.8 0 7.7
Shear Modulus GV
134 GPa
Bulk Modulus KV
221 GPa
Shear Modulus GR
132 GPa
Bulk Modulus KR
221 GPa
Shear Modulus GVRH
133 GPa
Bulk Modulus KVRH
221 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.25

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiCuPO4 (mp-26467) 0.5328 0.047 4
LiCuPO4 (mp-27064) 0.5513 0.048 4
LiNiPO4 (mp-540255) 0.5135 0.031 4
LiNiPO4 (mp-762020) 0.5528 0.036 4
LiCuPO4 (mp-773891) 0.5653 0.055 4
Cr3N4 (mp-1014369) 0.5599 0.083 2
Si3N4 (mp-2245) 0.5788 0.000 2
Ge3N4 (mp-672289) 0.5737 0.000 2
Ge3N4 (mp-13852) 0.6776 0.002 2
C3N4 (mp-9410) 0.5419 0.288 2
Zn3(BO3)2 (mp-557683) 0.5632 0.014 3
Ga3NO3 (mp-754335) 0.5623 0.059 3
Li2CrO4 (mp-769767) 0.5974 0.021 3
Ga3NO3 (mp-778065) 0.5729 0.053 3
Ga3NO3 (mp-778698) 0.6012 0.060 3
YAl6Si30(N15O)3 (mp-686618) 0.7156 0.066 5
YAl6Si30(N15O)3 (mp-677140) 0.6473 0.084 5
NdAl6Si30(N15O)3 (mp-532626) 0.7332 0.067 5
YAl6Si18(N15O)2 (mp-677127) 0.6286 0.092 5
C (mp-568028) 0.7236 0.529 1
C (mp-680372) 0.6842 0.407 1
C (mp-630227) 0.7288 0.393 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Si N
Final Energy/Atom
-7.4395 eV
Corrected Energy
-208.3056 eV
-208.3056 eV = -208.3056 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 159207
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)