material

C
ID:

mp-606949
DOI:

10.17188/1277528

Tags: Carbon Graphite, nitrated

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
0.004 eV

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

Energy Above Hull / Atom
0.004 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
1.42 g/cm3

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

Decomposes To
C
Band Gap
0.001 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/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
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]
C (mp-48) <0 0 1> <0 0 1> 0.000 5.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.001 68.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.001 68.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.002 84.3
C (mp-48) <1 0 1> <1 0 0> 0.004 78.9
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.005 184.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.012 68.5
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.045 226.7
Al (mp-134) <1 1 1> <0 0 1> 0.056 84.3
SiC (mp-8062) <1 1 1> <0 0 1> 0.056 100.2
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.061 274.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.088 100.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.105 100.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.122 226.7
AlN (mp-661) <1 0 1> <0 0 1> 0.139 142.3
Cu (mp-30) <1 1 1> <0 0 1> 0.161 68.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.168 226.7
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.180 316.3
MgO (mp-1265) <1 0 0> <0 0 1> 0.184 126.5
NaCl (mp-22862) <1 0 0> <0 0 1> 0.196 258.3
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.215 179.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.223 189.8
SiC (mp-7631) <1 1 1> <0 0 1> 0.233 163.4
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.246 184.5
Ni (mp-23) <1 1 1> <0 0 1> 0.267 21.1
Si (mp-149) <1 0 0> <0 0 1> 0.284 210.9
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.293 268.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.300 210.9
TePb (mp-19717) <1 1 1> <0 0 1> 0.312 226.7
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.317 210.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.370 100.2
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.377 79.1
GaN (mp-804) <1 1 1> <0 0 1> 0.377 184.5
PbS (mp-21276) <1 1 1> <0 0 1> 0.402 63.3
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.419 210.9
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.466 279.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.480 100.2
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.481 110.7
C (mp-48) <1 1 1> <0 0 1> 0.487 100.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.550 36.9
AlN (mp-661) <0 0 1> <0 0 1> 0.551 100.2
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.623 110.7
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.661 210.9
Al (mp-134) <1 1 0> <0 0 1> 0.667 184.5
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.679 321.6
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.690 184.5
Mg (mp-153) <1 1 1> <0 0 1> 0.712 184.5
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.751 258.3
NaCl (mp-22862) <1 1 0> <0 0 1> 0.756 184.5
PbS (mp-21276) <1 1 0> <0 0 1> 0.796 253.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
884 155 -1 0 0 0
155 884 -1 0 0 0
-1 -1 7 0 0 0
0 0 0 2 0 0
0 0 0 0 2 0
0 0 0 0 0 365
Compliance Tensor Sij (10-12Pa-1)
1.2 -0.2 0.1 0 0 0
-0.2 1.2 0.1 0 0 0
0.1 0.1 148.1 0 0 0
0 0 0 599.6 0 0
0 0 0 0 599.6 0
0 0 0 0 0 2.7
Shear Modulus GV
182 GPa
Bulk Modulus KV
231 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
93 GPa
Bulk Modulus KVRH
119 GPa
Elastic Anisotropy
283.71
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
31
U Values
--
Pseudopotentials
VASP PAW: C
Final Energy/Atom
-9.2219 eV
Corrected Energy
-110.6628 eV
-110.6628 eV = -110.6628 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 28419
Submitted by

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)