material

C

ID:

mp-48

DOI:

10.17188/1208406


Tags: Carbon Graphite 2H

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
0.003 eV

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

Energy Above Hull / Atom
0.003 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
1.94 g/cm3

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

Decomposes To
C
Band Gap
0.000 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
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]
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> 0.001 84.4
CsI (mp-614603) <1 1 0> <1 0 0> 0.004 173.3
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.006 231.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.009 68.5
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.010 159.7
ZnO (mp-2133) <1 0 0> <1 0 0> 0.010 154.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.022 173.3
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.026 159.7
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.033 226.7
Al (mp-134) <1 1 1> <0 0 1> 0.041 84.4
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.043 159.7
SiC (mp-8062) <1 1 1> <0 0 1> 0.043 100.2
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.046 274.1
Mg (mp-153) <1 0 0> <1 0 1> 0.066 99.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.067 100.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.067 100.0
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.072 96.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.079 100.2
TePb (mp-19717) <1 0 0> <1 1 0> 0.081 300.1
TeO2 (mp-2125) <1 1 1> <1 0 0> 0.083 211.8
CdTe (mp-406) <1 1 1> <0 0 1> 0.090 226.7
AlN (mp-661) <1 0 1> <0 0 1> 0.103 142.3
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.117 173.3
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.120 173.3
Cu (mp-30) <1 1 1> <0 0 1> 0.121 68.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.124 226.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.138 126.5
NaCl (mp-22862) <1 0 0> <0 0 1> 0.146 258.3
LiF (mp-1138) <1 1 0> <1 1 1> 0.152 168.8
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.168 250.3
SiC (mp-7631) <1 1 1> <0 0 1> 0.174 163.4
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.178 202.6
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.184 184.5
GaP (mp-2490) <1 1 0> <1 0 0> 0.190 173.3
Ni (mp-23) <1 1 1> <0 0 1> 0.198 21.1
LiGaO2 (mp-5854) <1 1 1> <1 0 1> 0.213 219.6
Si (mp-149) <1 0 0> <0 0 1> 0.214 210.9
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.218 268.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.225 210.9
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.234 99.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.234 226.7
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.236 210.9
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.237 133.4
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.248 211.8
Cu (mp-30) <1 0 0> <1 0 0> 0.254 173.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.275 100.2
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.280 79.1
GaN (mp-804) <1 1 1> <0 0 1> 0.283 184.5
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(0001) -0.02, -0.00 0.99
(2112) 4.25, 0.27 0.01
(1121) 4.45, 0.28 0.00
(1120) 4.52, 0.28 0.00
(2130) 4.88, 0.30 0.00
(2131) 4.91, 0.31 0.00
(1012) 5.07, 0.32 0.00
(1011) 5.67, 0.35 0.00
(2021) 5.86, 0.37 0.00
(1010) 7.16, 0.45 0.00

Average (area-fraction-weighted) surface energy:
     γ = 0.02, 0.00

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
904 159 -1 0 0 0
159 904 -1 0 0 0
-1 -1 8 0 0 -0
0 0 0 2 0 0
0 0 0 0 2 0
0 0 -0 0 0 372
Compliance Tensor Sij (10-12Pa-1)
1.1 -0.2 0.1 0 0 0
-0.2 1.1 0.1 0 0 0
0.1 0.1 131.7 0 0 0
0 0 0 404.7 0 0
0 0 0 0 404.7 0
0 0 0 0 0 2.7
Shear Modulus GV
186 GPa
Bulk Modulus KV
236 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
96 GPa
Bulk Modulus KVRH
122 GPa
Elastic Anisotropy
209.96
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: C
Final Energy/Atom
-9.2228 eV
Corrected Energy
-36.8911 eV
-36.8911 eV = -36.8911 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 31170
  • 617290
  • 53781
  • 52230
  • 76767

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)