material

C3N4

ID:

mp-1985

DOI:

10.17188/1195043


Tags: Tricarbon tetranitride - beta Carbon nitride (3/4) - beta Carbon nitride - beta

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
Unknown
Formation Energy / Atom
0.325 eV

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

Energy Above Hull / Atom
0.325 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
3.50 g/cm3

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

Decomposes To
N2 + C
Band Gap
3.173 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
P63/m [176]
Hall
-P 6c
Point Group
6/m
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
SiC (mp-7631) <0 0 1> <0 0 1> 0.007 108.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.010 108.1
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.017 140.7
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.020 108.1
LaF3 (mp-905) <1 0 1> <1 0 0> 0.024 140.7
GaN (mp-804) <0 0 1> <0 0 1> 0.033 36.0
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.033 353.5
CdS (mp-672) <0 0 1> <0 0 1> 0.063 108.1
WS2 (mp-224) <1 0 1> <1 1 0> 0.067 324.9
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.107 140.7
PbS (mp-21276) <1 1 1> <0 0 1> 0.109 252.2
CsI (mp-614603) <1 1 1> <0 0 1> 0.114 108.1
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.119 135.2
DyScO3 (mp-31120) <1 1 0> <1 1 1> 0.119 315.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.124 144.1
BN (mp-984) <1 0 1> <1 0 0> 0.140 218.8
ZnO (mp-2133) <1 1 1> <1 1 0> 0.146 189.5
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.149 315.5
TbScO3 (mp-31119) <1 1 0> <1 1 1> 0.157 315.5
WS2 (mp-224) <1 1 0> <1 1 1> 0.187 315.5
MoS2 (mp-1434) <1 0 1> <1 0 1> 0.216 275.0
CdS (mp-672) <1 1 1> <1 0 0> 0.228 156.3
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.233 140.7
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.234 108.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.247 343.9
C (mp-66) <1 0 0> <1 0 0> 0.248 140.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.248 343.9
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.276 140.7
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.277 162.4
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.291 189.5
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.303 343.9
WS2 (mp-224) <1 1 1> <1 1 1> 0.311 315.5
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.312 171.9
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.317 189.5
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.322 180.2
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.331 140.7
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.335 315.5
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.337 135.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.353 343.9
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.363 46.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.368 125.0
GdScO3 (mp-5690) <1 1 0> <1 1 1> 0.378 315.5
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.390 225.4
TeO2 (mp-2125) <0 1 0> <1 1 1> 0.391 135.2
C (mp-48) <1 1 1> <1 0 0> 0.392 265.7
AlN (mp-661) <0 0 1> <0 0 1> 0.397 108.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.399 343.9
CdS (mp-672) <1 0 1> <1 0 0> 0.402 265.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.469 343.9
WS2 (mp-224) <1 0 0> <0 0 1> 0.472 180.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
831 257 117 0 0 0
257 831 117 0 0 0
117 117 1037 0 0 0
0 0 0 283 0 0
0 0 0 0 283 0
0 0 0 0 0 287
Compliance Tensor Sij (10-12Pa-1)
1.3 -0.4 -0.1 0 0 0
-0.4 1.3 -0.1 0 0 0
-0.1 -0.1 1 0 0 0
0 0 0 3.5 0 0
0 0 0 0 3.5 0
0 0 0 0 0 3.5
Shear Modulus GV
318 GPa
Bulk Modulus KV
409 GPa
Shear Modulus GR
307 GPa
Bulk Modulus KR
409 GPa
Shear Modulus GVRH
312 GPa
Bulk Modulus KVRH
409 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.20

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiAlVO4 (mp-770509) 0.2540 0.067 4
LiCoSiO4 (mp-764945) 0.2704 0.042 4
LiZnAsO4 (mp-18048) 0.1814 0.000 4
LiFeSiO4 (mp-762678) 0.2699 0.001 4
LiVSiO4 (mp-767814) 0.2697 0.058 4
Cr3N4 (mp-1014558) 0.0828 0.076 2
Si3N4 (mp-2245) 0.2519 0.000 2
Si3N4 (mp-988) 0.0718 0.000 2
Ge3N4 (mp-672289) 0.2535 0.000 2
Ge3N4 (mp-13852) 0.1455 0.002 2
Be(PN2)2 (mp-1019545) 0.1345 0.000 3
Li2MoO4 (mp-25080) 0.2043 0.000 3
Be2SiO4 (mp-3347) 0.0599 0.000 3
Zn2GeO4 (mp-5909) 0.1515 0.000 3
Be2GeO4 (mp-768285) 0.1446 0.000 3
Li4Ga3Si3BrO12 (mp-556649) 0.5084 0.000 5
Li4Al3Ge3BrO12 (mp-554733) 0.5427 0.000 5
Li4Ga3Si3IO12 (mp-557112) 0.4616 0.000 5
Li4Al3Ge3IO12 (mp-557456) 0.4629 0.000 5
Be3Fe4Si3TeO12 (mp-704630) 0.5438 0.000 5
C (mp-1008374) 0.5635 0.437 1
C (mp-568410) 0.7029 0.506 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
20
U Values
--
Pseudopotentials
VASP PAW: C N
Final Energy/Atom
-8.1726 eV
Corrected Energy
-114.4165 eV
-114.4165 eV = -114.4165 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41950
  • 151781
  • 83262

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)