material

C

ID:

mp-568806

DOI:

10.17188/1274707

Warnings: [?]
  1. Volume change > 20.0%

Tags: Carbon Diamond

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
0.006 eV

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

Energy Above Hull / Atom
0.006 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
1.98 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
P6/mmm [191]
Hall
-P 6 2
Point Group
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
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.001 103.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.001 84.3
AlN (mp-661) <1 0 1> <1 0 0> 0.002 141.7
NaCl (mp-22862) <1 1 0> <1 1 1> 0.003 137.6
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.003 184.5
C (mp-48) <1 0 0> <1 0 0> 0.007 18.9
C (mp-48) <1 1 0> <1 1 0> 0.007 32.7
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.008 68.5
ZnO (mp-2133) <1 0 0> <1 0 0> 0.011 122.8
Al (mp-134) <1 0 0> <1 0 0> 0.011 207.9
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.011 212.8
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.020 147.3
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.023 212.8
SiC (mp-7631) <1 0 1> <1 1 1> 0.023 189.1
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.024 274.0
Al2O3 (mp-1143) <1 1 1> <1 0 0> 0.027 217.3
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.032 226.7
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.034 264.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.039 100.2
Al (mp-134) <1 1 1> <0 0 1> 0.039 84.3
GaN (mp-804) <1 0 1> <1 1 1> 0.040 154.8
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.045 226.8
SiC (mp-8062) <1 1 0> <1 0 1> 0.046 54.1
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.046 141.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.047 75.6
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.049 217.3
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.055 151.5
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.058 141.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.060 100.2
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.063 311.0
Mg (mp-153) <1 0 1> <1 0 1> 0.069 129.8
Mg (mp-153) <1 1 1> <1 0 0> 0.069 151.2
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.071 114.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.072 100.2
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.081 130.9
GaN (mp-804) <1 1 1> <1 0 0> 0.083 151.2
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.085 140.7
CdTe (mp-406) <1 1 1> <0 0 1> 0.086 226.7
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.091 198.4
Ni (mp-23) <1 0 0> <1 0 0> 0.096 37.8
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.098 217.3
C (mp-48) <1 0 1> <1 0 1> 0.104 97.4
Bi2Te3 (mp-34202) <1 0 1> <1 0 0> 0.108 141.7
Cu (mp-30) <1 1 1> <0 0 1> 0.111 68.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.114 179.5
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.114 75.7
InSb (mp-20012) <1 1 1> <0 0 1> 0.118 226.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
857 151 -1 0 0 0
151 857 -1 0 0 0
-1 -1 6 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 353
Compliance Tensor Sij (10-12Pa-1)
1.2 -0.2 0.2 0 0 0
-0.2 1.2 0.2 0 0 0
0.2 0.2 165.4 0 0 0
0 0 0 1410.3 0 0
0 0 0 0 1410.3 0
0 0 0 0 0 2.8
Shear Modulus GV
176 GPa
Bulk Modulus KV
224 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
89 GPa
Bulk Modulus KVRH
115 GPa
Elastic Anisotropy
566.82
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: C
Final Energy/Atom
-9.2193 eV
Corrected Energy
-73.7544 eV
-73.7544 eV = -73.7544 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 88815

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)