material

C

ID:

mp-570002

DOI:

10.17188/1275411

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

Tags: Octacarbon - deposited as thin film from plasma

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
0.763 eV

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

Energy Above Hull / Atom
0.763 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
2.75 g/cm3

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

Decomposes To
C
Band Gap
3.006 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
Im3m [229]
Hall
-I 4 2 3
Point Group
m3m
Crystal System
cubic

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]
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.004 164.8
C (mp-66) <1 1 1> <1 1 1> 0.005 288.4
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.011 288.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.012 164.8
InAs (mp-20305) <1 0 0> <1 0 0> 0.014 190.3
GaSe (mp-1943) <0 0 1> <1 1 1> 0.017 164.8
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.022 190.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.024 118.9
InP (mp-20351) <1 1 0> <1 1 0> 0.026 100.9
Si (mp-149) <1 0 0> <1 0 0> 0.029 118.9
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.036 302.7
CdS (mp-672) <1 0 1> <1 0 0> 0.037 356.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.041 214.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.053 95.1
Cu (mp-30) <1 1 0> <1 1 0> 0.059 201.8
C (mp-48) <0 0 1> <1 1 1> 0.062 164.8
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.064 123.6
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.065 123.6
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.068 214.1
Al (mp-134) <1 0 0> <1 0 0> 0.071 214.1
BN (mp-984) <0 0 1> <1 0 0> 0.083 190.3
Cu (mp-30) <1 0 0> <1 0 0> 0.085 118.9
PbS (mp-21276) <1 1 0> <1 1 0> 0.092 100.9
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.100 190.3
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.111 302.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.130 214.1
LaF3 (mp-905) <1 0 0> <1 0 0> 0.131 214.1
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.131 123.6
CdS (mp-672) <1 1 0> <1 1 0> 0.138 100.9
GaN (mp-804) <1 0 0> <1 0 0> 0.142 285.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.144 214.1
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.146 269.1
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.165 285.4
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.166 214.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.167 190.3
GaN (mp-804) <0 0 1> <1 1 0> 0.169 134.5
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.184 336.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.185 302.7
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.188 269.1
ZnO (mp-2133) <0 0 1> <1 1 1> 0.194 123.6
C (mp-66) <1 1 0> <1 1 0> 0.203 201.8
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.204 269.1
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.210 190.3
ZnO (mp-2133) <1 1 0> <1 1 0> 0.213 269.1
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.214 356.8
Mg (mp-153) <1 0 0> <1 0 0> 0.215 285.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.218 190.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.219 100.9
MgO (mp-1265) <1 1 1> <1 1 1> 0.226 123.6
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.244 269.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
508 213 213 0 0 0
213 508 213 0 0 0
213 213 508 0 0 0
0 0 0 288 0 0
0 0 0 0 288 0
0 0 0 0 0 288
Compliance Tensor Sij (10-12Pa-1)
2.6 -0.8 -0.8 0 0 0
-0.8 2.6 -0.8 0 0 0
-0.8 -0.8 2.6 0 0 0
0 0 0 3.5 0 0
0 0 0 0 3.5 0
0 0 0 0 0 3.5
Shear Modulus GV
232 GPa
Bulk Modulus KV
311 GPa
Shear Modulus GR
209 GPa
Bulk Modulus KR
311 GPa
Shear Modulus GVRH
220 GPa
Bulk Modulus KVRH
311 GPa
Elastic Anisotropy
0.56
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
14
U Values
--
Pseudopotentials
VASP PAW: C
Final Energy/Atom
-8.4629 eV
Corrected Energy
-67.7035 eV
-67.7035 eV = -67.7035 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 20351

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)