material

C

ID:

mp-169

DOI:

10.17188/1192225


Tags: Carbon - n-diamond Diamond-n Graphite 3R Carbon

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
0.004 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
1.88 g/cm3

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

Decomposes To
C
Band Gap
0.095 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
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 ↑ ↓

  • 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]
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.000 84.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.000 68.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.000 68.6
C (mp-48) <0 0 1> <0 0 1> 0.001 5.3
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.003 184.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.004 154.7
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.006 89.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.012 103.1
C (mp-48) <1 0 0> <1 0 0> 0.015 59.5
C (mp-48) <1 1 0> <1 1 0> 0.015 103.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.017 68.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.019 148.9
AlN (mp-661) <1 0 1> <1 0 0> 0.022 89.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.026 148.9
Al (mp-134) <1 1 1> <0 0 1> 0.028 84.4
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.028 226.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.029 208.4
GaN (mp-804) <1 0 1> <1 1 0> 0.032 154.7
C (mp-48) <1 0 1> <0 0 1> 0.049 100.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.056 51.6
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.059 274.4
SiC (mp-8062) <1 1 1> <0 0 1> 0.059 100.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.070 226.9
Ni (mp-23) <1 0 0> <1 0 0> 0.085 59.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.086 100.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.101 226.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.101 100.3
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.120 208.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.132 126.6
NaCl (mp-22862) <1 0 0> <0 0 1> 0.138 258.5
CdSe (mp-2691) <1 0 0> <1 0 1> 0.142 151.2
Cu (mp-30) <1 1 1> <0 0 1> 0.148 68.6
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.152 316.6
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.154 179.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.164 148.9
Ni (mp-23) <1 1 1> <0 0 1> 0.168 21.1
SiC (mp-7631) <1 1 1> <0 0 1> 0.172 163.6
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.183 190.0
GaSb (mp-1156) <1 0 0> <1 0 1> 0.187 151.2
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.189 184.7
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.196 238.2
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.196 269.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.207 206.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.229 148.9
Si (mp-149) <1 0 0> <0 0 1> 0.237 211.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.240 100.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.250 211.1
PbSe (mp-2201) <1 0 0> <1 0 1> 0.251 151.2
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.253 79.1
TePb (mp-19717) <1 1 1> <0 0 1> 0.271 226.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
880 154 -1 0 0 0
154 880 -1 -0 0 0
-1 -1 5 0 0 0
0 -0 0 2 0 0
0 0 0 0 2 0
0 0 0 0 0 363
Compliance Tensor Sij (10-12Pa-1)
1.2 -0.2 0.2 -0.2 0 0
-0.2 1.2 0.2 0.2 0 0
0.2 0.2 198.8 0 0 0
-0.2 0.2 0 542.6 0 0
0 0 0 0 542.6 -0.4
0 0 0 0 -0.4 2.8
Shear Modulus GV
181 GPa
Bulk Modulus KV
230 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
92 GPa
Bulk Modulus KVRH
117 GPa
Elastic Anisotropy
285.54
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: C
Final Energy/Atom
-9.2211 eV
Corrected Energy
-18.4421 eV
-18.4421 eV = -18.4421 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 157074
  • 29123
  • 53780
  • 31829
User remarks:
  • DEPRECATED
  • SEVERE BUG IN ICSD CONVERSION

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)