material

C3N4

ID:

mp-971683

DOI:

10.17188/1313578


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
0.111 eV

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

Energy Above Hull / Atom
0.111 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
2.34 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
2.185 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
P31 [144]
Hall
P 31
Point Group
3
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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 77.0
AlN (mp-661) <0 0 1> <0 0 1> 57.8
AlN (mp-661) <1 0 0> <1 1 0> 249.7
AlN (mp-661) <1 0 1> <1 1 0> 249.7
AlN (mp-661) <1 1 0> <1 0 0> 192.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 365.9
GaAs (mp-2534) <1 0 0> <0 0 1> 365.9
GaAs (mp-2534) <1 1 0> <0 0 1> 231.1
GaAs (mp-2534) <1 1 1> <0 0 1> 57.8
DyScO3 (mp-31120) <0 1 0> <0 0 1> 308.1
DyScO3 (mp-31120) <1 0 0> <0 0 1> 231.1
InAs (mp-20305) <1 0 0> <1 0 0> 336.3
InAs (mp-20305) <1 1 1> <0 0 1> 250.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 96.3
ZnSe (mp-1190) <1 1 0> <0 0 1> 231.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 57.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 96.3
KTaO3 (mp-3614) <1 1 0> <0 0 1> 327.4
CdS (mp-672) <0 0 1> <0 0 1> 134.8
LiF (mp-1138) <1 0 0> <0 0 1> 134.8
LiF (mp-1138) <1 1 0> <0 0 1> 96.3
GaN (mp-804) <0 0 1> <0 0 1> 173.3
GaN (mp-804) <1 0 0> <0 0 1> 250.4
GaN (mp-804) <1 1 0> <1 0 0> 336.3
GaN (mp-804) <1 1 1> <0 0 1> 365.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 250.4
SiO2 (mp-6930) <1 0 0> <1 0 0> 336.3
SiO2 (mp-6930) <1 0 1> <1 0 0> 144.1
YVO4 (mp-19133) <1 0 1> <1 0 1> 207.1
TePb (mp-19717) <1 0 0> <1 0 1> 258.8
TePb (mp-19717) <1 1 0> <0 0 1> 308.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 77.0
DyScO3 (mp-31120) <1 1 0> <0 0 1> 192.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 231.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 250.4
BN (mp-984) <1 0 0> <1 0 0> 240.2
CdS (mp-672) <1 0 1> <0 0 1> 231.1
CdS (mp-672) <1 1 1> <0 0 1> 269.6
LiF (mp-1138) <1 1 1> <1 0 0> 240.2
Te2W (mp-22693) <0 0 1> <1 0 0> 192.2
Bi2Se3 (mp-541837) <1 0 0> <1 1 0> 249.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 77.0
MoS2 (mp-1434) <1 0 0> <1 0 1> 207.1
MoS2 (mp-1434) <1 0 1> <1 0 1> 207.1
Te2W (mp-22693) <0 1 1> <1 1 0> 166.4
YVO4 (mp-19133) <1 1 0> <1 0 0> 192.2
TePb (mp-19717) <1 1 1> <0 0 1> 77.0
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 192.2
Te2Mo (mp-602) <1 0 0> <1 0 0> 336.3
Ag (mp-124) <1 0 0> <0 0 1> 134.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
486 83 3 -1 -1 0
83 486 3 1 1 0
3 3 8 0 0 0
-1 1 0 2 0 1
-1 1 0 0 2 -1
0 0 0 1 -1 201
Compliance Tensor Sij (10-12Pa-1)
2.1 -0.4 -0.6 1 0.8 0
-0.4 2.1 -0.6 -1 -0.8 0
-0.6 -0.6 125.5 0 0 0
1 -1 0 437.3 0 -1.6
0.8 -0.8 0 0 437.3 2
0 0 0 -1.6 2 5
Shear Modulus GV
101 GPa
Bulk Modulus KV
128 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
68 GPa
Elastic Anisotropy
116.41
Poisson's Ratio
0.19

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
B2S3 (mp-572670) 0.5241 0.000 2
B2S3 (mp-866066) 0.4527 0.098 2
C15S4 (mp-28709) 0.7407 0.284 2
C3N4 (mp-567885) 0.2206 0.139 2
C3N4 (mp-570572) 0.1985 0.139 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
20
U Values
--
Pseudopotentials
VASP PAW: C N
Final Energy/Atom
-8.3866 eV
Corrected Energy
-176.1189 eV
-176.1189 eV = -176.1189 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)