material

Si2CN4
ID:

mp-30161
DOI:

10.17188/1204580

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.881 eV

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

Energy Above Hull / Atom
0.000 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
2.18 g/cm3

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

Decomposes To
Stable
Band Gap
4.478 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
Aea2 [41]
Hall
A 2 2ac
Point Group
mm2
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 93544 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
Mg (mp-153) <1 1 0> <1 0 0> 0.003 232.0
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.007 215.9
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.008 103.3
TbScO3 (mp-31119) <1 1 1> <1 1 1> 0.009 213.6
GaP (mp-2490) <1 1 0> <0 0 1> 0.026 215.9
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.030 77.3
Te2W (mp-22693) <0 1 1> <1 0 0> 0.033 232.0
GdScO3 (mp-5690) <1 1 1> <1 1 1> 0.038 213.6
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.045 206.6
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.047 154.7
GaN (mp-804) <1 1 0> <1 0 0> 0.049 232.0
DyScO3 (mp-31120) <1 1 1> <1 1 1> 0.050 213.6
GaN (mp-804) <0 0 1> <1 0 0> 0.062 232.0
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.071 323.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.072 309.4
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.072 215.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.074 154.7
ZnO (mp-2133) <1 0 1> <0 1 1> 0.074 294.5
LiF (mp-1138) <1 1 0> <0 0 1> 0.079 350.9
C (mp-48) <0 0 1> <0 0 1> 0.081 188.9
NaCl (mp-22862) <1 1 0> <0 1 0> 0.082 137.0
Fe3O4 (mp-19306) <1 1 0> <0 1 0> 0.084 205.5
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.095 54.0
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.101 215.9
CsI (mp-614603) <1 0 0> <1 0 0> 0.105 309.4
ZnO (mp-2133) <1 1 0> <0 1 0> 0.114 274.0
MgO (mp-1265) <1 1 0> <0 1 0> 0.114 205.5
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.121 134.9
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.122 54.0
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.125 54.0
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.129 54.0
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.131 134.9
Al (mp-134) <1 1 0> <0 0 1> 0.141 350.9
GaN (mp-804) <1 1 1> <1 0 0> 0.149 154.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.164 108.0
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.164 161.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.165 108.0
Ge (mp-32) <1 1 1> <1 0 0> 0.166 232.0
C (mp-48) <1 0 0> <0 0 1> 0.173 188.9
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.174 108.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.181 350.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.186 350.9
CdS (mp-672) <0 0 1> <0 0 1> 0.187 108.0
GaAs (mp-2534) <1 1 1> <1 0 0> 0.189 232.0
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.193 134.9
C (mp-66) <1 1 1> <0 0 1> 0.195 350.9
PbS (mp-21276) <1 1 0> <0 1 0> 0.195 205.5
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.197 134.9
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.200 350.9
Si (mp-149) <1 1 0> <0 0 1> 0.205 215.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
176 126 35 0 0 0
126 452 67 0 0 0
35 67 207 0 0 0
0 0 0 0 0 0
0 0 0 0 81 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
7.2 -1.9 -0.6 0 0 0
-1.9 2.8 -0.6 0 0 0
-0.6 -0.6 5.1 0 0 0
0 0 0 2298.5 0 0
0 0 0 0 12.3 0
0 0 0 0 0 185.6
Shear Modulus GV
58 GPa
Bulk Modulus KV
144 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
112 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
128 GPa
Elastic Anisotropy
141.05
Poisson's Ratio
0.39

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.00759 0.00000
0.00000 0.00000 0.00000 -0.15595 0.00000 0.00000
0.14859 0.37597 -0.12188 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eij‖max
0.42224 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
2.96 0.00 0.00
0.00 4.63 0.00
0.00 0.00 2.98
Dielectric Tensor εij (total)
5.29 0.00 0.00
0.00 9.32 0.00
0.00 0.00 5.14
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
3.52
Polycrystalline dielectric constant εpoly
(total)
6.58
Refractive Index n
1.88
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaAlSiO4 (mp-8351) 0.6404 0.012 4
LiCoSiO4 (mp-763557) 0.5729 0.093 4
LiFeSiO4 (mp-761409) 0.6551 0.044 4
LiFeSiO4 (mp-763740) 0.6400 0.047 4
LiVSiO4 (mp-767097) 0.6559 0.082 4
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
None
U Values
--
Pseudopotentials
VASP PAW: Si C N
Final Energy/Atom
-8.2935 eV
Corrected Energy
-116.1093 eV
-116.1093 eV = -116.1093 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 93544
Submitted by
User remarks:
  • Silicon carbide nitride (2/1/4)

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)