material

Si(CN2)2

ID:

mp-30160

DOI:

10.17188/1204579


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
-0.411 eV

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

Energy Above Hull / Atom
0.029 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
1.20 g/cm3

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

Decomposes To
Si2CN4 + N2 + C
Band Gap
4.244 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
Pn3m [224]
Hall
P 4n 2 3 1n
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 93543 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
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%)

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]
BN (mp-984) <0 0 1> <1 0 0> -0.007 312.8
GaN (mp-804) <1 0 0> <1 1 0> -0.006 252.8
Mg (mp-153) <0 0 1> <1 1 0> -0.000 315.9
WS2 (mp-224) <1 1 1> <1 1 0> 0.001 315.9
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.001 232.2
SiC (mp-8062) <1 1 1> <1 1 1> 0.002 232.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.002 223.4
ZnO (mp-2133) <1 0 0> <1 0 0> 0.008 312.8
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.009 126.4
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.010 252.8
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.011 189.6
Si (mp-149) <1 1 0> <1 1 0> 0.011 126.4
SiC (mp-11714) <0 0 1> <1 0 0> 0.013 223.4
SiC (mp-7631) <0 0 1> <1 0 0> 0.015 223.4
Mg (mp-153) <1 0 1> <1 1 0> 0.015 189.6
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.015 315.9
GaTe (mp-542812) <1 0 0> <1 1 0> 0.016 315.9
WS2 (mp-224) <0 0 1> <1 1 0> 0.016 315.9
Cu (mp-30) <1 0 0> <1 0 0> 0.016 223.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.016 189.6
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.025 315.9
C (mp-48) <0 0 1> <1 0 0> 0.035 223.4
Mg (mp-153) <1 0 0> <1 1 0> 0.037 252.8
InP (mp-20351) <1 0 0> <1 0 0> 0.037 178.7
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.043 309.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.044 77.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.047 178.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.050 252.8
Ni (mp-23) <1 0 0> <1 0 0> 0.050 223.4
GaN (mp-804) <1 0 1> <1 1 0> 0.050 189.6
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.052 178.7
Ge (mp-32) <1 1 0> <1 1 0> 0.056 189.6
Ge (mp-32) <1 1 1> <1 1 1> 0.056 232.2
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.057 189.6
Ni (mp-23) <1 1 0> <1 1 0> 0.069 189.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.077 223.4
ZnO (mp-2133) <0 0 1> <1 1 0> 0.087 189.6
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.093 189.6
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.095 189.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.110 223.4
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.120 312.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.124 189.6
GaAs (mp-2534) <1 1 1> <1 1 1> 0.124 232.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.125 126.4
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.127 309.6
ZnO (mp-2133) <1 0 1> <1 0 0> 0.129 312.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.131 89.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.131 44.7
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.133 312.8
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.155 312.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
104 106 106 0 0 0
106 104 106 0 0 0
106 106 104 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
-284.1 143.6 143.6 0 0 0
143.6 -284.1 143.6 0 0 0
143.6 143.6 -284.1 0 0 0
0 0 0 1160.2 0 0
0 0 0 0 1160.2 0
0 0 0 0 0 1160.2
Shear Modulus GV
0 GPa
Bulk Modulus KV
105 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
105 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
105 GPa
Elastic Anisotropy
-4.91
Poisson's Ratio
0.49

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Be(CN)2 (mp-35687) 0.4592 0.229 3
Zn(CN)2 (mp-35751) 0.6625 0.258 3
Zn(CN)2 (mp-5245) 0.6330 0.258 3
AlPO4 (mp-545974) 0.6309 0.010 3
Mg2ZnN2 (mp-1029265) 0.3926 1.950 3
LiB(CN)4 (mp-13590) 0.5355 0.336 4
NaB(CN)4 (mp-571433) 0.7015 0.373 4
CuB(CN)4 (mp-13589) 0.4853 0.354 4
LiCo(CO)4 (mp-18939) 0.5204 0.396 4
AgB(CN)4 (mp-10413) 0.6239 0.432 4
SiO2 (mp-7087) 0.5192 0.012 2
SiO2 (mp-8352) 0.5290 0.012 2
CrN2 (mp-1014373) 0.5289 0.337 2
Hg2N (mp-1077346) 0.5290 0.717 2
CeSe2 (mp-1080249) 0.5290 0.552 2
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
-8.3660 eV
Corrected Energy
-117.1240 eV
-117.1240 eV = -117.1240 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 93543
Submitted by
User remarks:
  • Silicon carbide nitride (1/2/4) - beta

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)