material

SiCN

ID:

mp-8003

DOI:

10.17188/1307895

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: High pressure experimental phase

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
Non-magnetic
Formation Energy / Atom
1.421 eV

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

Energy Above Hull / Atom
2.221 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
3.33 g/cm3

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

Decomposes To
SiC + Si3N4 + C
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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 226.7
TeO2 (mp-2125) <1 1 0> <1 0 0> 294.7
TiO2 (mp-2657) <1 0 0> <1 1 0> 96.2
TiO2 (mp-2657) <1 0 1> <1 1 0> 128.2
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 314.1
YAlO3 (mp-3792) <0 1 1> <1 0 0> 340.0
CdTe (mp-406) <1 1 1> <1 0 0> 226.7
InSb (mp-20012) <1 1 1> <1 0 0> 226.7
TePb (mp-19717) <1 1 1> <1 0 0> 226.7
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 272.0
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 340.0
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 96.2
GaN (mp-804) <1 0 0> <1 1 0> 256.4
ZrO2 (mp-2858) <1 1 0> <1 0 0> 204.0
Al (mp-134) <1 0 0> <1 1 1> 196.3
GaSe (mp-1943) <1 1 1> <1 1 1> 117.8
Te2W (mp-22693) <0 1 1> <1 0 0> 294.7
KTaO3 (mp-3614) <1 0 0> <1 1 1> 196.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 136.0
ZnSe (mp-1190) <1 0 0> <1 1 1> 196.3
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 256.4
NaCl (mp-22862) <1 0 0> <1 1 1> 196.3
AlN (mp-661) <1 1 0> <1 1 0> 352.6
TiO2 (mp-2657) <1 1 1> <1 0 0> 204.0
ZnO (mp-2133) <1 0 1> <1 0 0> 158.7
GaAs (mp-2534) <1 0 0> <1 1 1> 196.3
DyScO3 (mp-31120) <1 0 0> <1 1 1> 274.8
AlN (mp-661) <1 1 1> <1 0 0> 113.3
YAlO3 (mp-3792) <0 0 1> <1 0 0> 113.3
GaSe (mp-1943) <0 0 1> <1 0 0> 113.3
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 362.7
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 181.3
Ge (mp-32) <1 0 0> <1 1 1> 196.3
GdScO3 (mp-5690) <0 1 0> <1 1 0> 352.6
ZrO2 (mp-2858) <1 0 1> <1 0 0> 340.0
Al2O3 (mp-1143) <1 0 0> <1 1 0> 64.1
ZrO2 (mp-2858) <1 0 0> <1 0 0> 113.3
ZnO (mp-2133) <0 0 1> <1 0 0> 113.3
AlN (mp-661) <0 0 1> <1 1 0> 128.2
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 128.2
CdS (mp-672) <0 0 1> <1 0 0> 294.7
MoSe2 (mp-1634) <1 0 0> <1 0 0> 204.0
GaTe (mp-542812) <1 0 0> <1 1 0> 224.4
SiC (mp-11714) <1 0 1> <1 0 0> 158.7
WSe2 (mp-1821) <1 0 1> <1 0 0> 204.0
BN (mp-984) <0 0 1> <1 0 0> 113.3
Mg (mp-153) <1 0 0> <1 0 0> 181.3
LiF (mp-1138) <1 0 0> <1 1 1> 196.3
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 352.6
C (mp-48) <1 0 1> <1 1 0> 160.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
50 286 286 0 0 0
286 50 286 0 0 0
286 286 50 0 0 0
0 0 0 -33 0 0
0 0 0 0 -33 0
0 0 0 0 0 -33
Compliance Tensor Sij (10-12Pa-1)
-2.3 2 2 0 0 0
2 -2.3 2 0 0 0
2 2 -2.3 0 0 0
0 0 0 -30.2 0 0
0 0 0 0 -30.2 0
0 0 0 0 0 -30.2
Shear Modulus GV
-67 GPa
Bulk Modulus KV
207 GPa
Shear Modulus GR
-46 GPa
Bulk Modulus KR
207 GPa
Shear Modulus GVRH
-57 GPa
Bulk Modulus KVRH
207 GPa
Elastic Anisotropy
2.21
Poisson's Ratio
0.65

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PIr2 (mp-2082) 0.0000 0.000 2
NpH2 (mp-24285) 0.0000 0.076 2
BaF2 (mp-1029) 0.0000 0.000 2
ThO2 (mp-643) 0.0000 0.000 2
NpO2 (mp-2616) 0.0000 0.000 2
MgNiSb (mp-15778) 0.0000 0.000 3
ZnFeSb (mp-20768) 0.0000 0.471 3
ErPbAu (mp-30377) 0.0000 0.000 3
DyNiBi (mp-30452) 0.0000 0.000 3
MnTePd (mp-22792) 0.0000 0.033 3
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: C N Si
Final Energy/Atom
-6.1132 eV
Corrected Energy
-18.3397 eV
-18.3397 eV = -18.3397 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 28391
Submitted by
User remarks:
  • High pressure experimental phase
  • Silicon carbide nitride (1/1/1/)

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)