material

C

ID:

mp-632329

DOI:

10.17188/1279307

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in b lattice parameter during relaxation.
  3. Large change in c lattice parameter during relaxation.
  4. Large change in volume during relaxation.
  5. Structure is highly unstable (calculated energy above hull > 100 meV).

Tags: 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
Non-magnetic
Formation Energy / Atom
0.110 eV

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

Energy Above Hull / Atom
0.110 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
2.41 g/cm3

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

Decomposes To
C
Band Gap
0.315 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material
  • 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <1 1 1> <1 1 -1> 240.0
AlN (mp-661) <0 0 1> <0 0 1> 62.9
AlN (mp-661) <1 1 0> <1 0 1> 26.9
CeO2 (mp-20194) <1 0 0> <1 0 1> 121.0
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 186.5
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 147.9
LaAlO3 (mp-2920) <1 0 1> <1 0 1> 309.2
LaAlO3 (mp-2920) <1 1 0> <1 0 0> 256.5
AlN (mp-661) <1 0 0> <1 0 0> 15.5
AlN (mp-661) <1 0 1> <1 1 0> 108.7
AlN (mp-661) <1 1 1> <1 0 1> 147.9
CeO2 (mp-20194) <1 1 0> <1 0 1> 174.7
CeO2 (mp-20194) <1 1 1> <0 0 1> 146.8
GaAs (mp-2534) <1 0 0> <1 0 0> 132.1
GaAs (mp-2534) <1 1 0> <1 1 1> 95.1
BaF2 (mp-1029) <1 0 0> <0 0 1> 157.3
BaF2 (mp-1029) <1 1 0> <1 0 -1> 113.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 136.3
GaN (mp-804) <0 0 1> <1 0 0> 54.4
GaN (mp-804) <1 0 0> <1 0 -1> 50.6
GaN (mp-804) <1 0 1> <1 1 0> 93.2
GaN (mp-804) <1 1 0> <1 0 -1> 88.5
SiO2 (mp-6930) <1 0 0> <1 0 1> 26.9
SiO2 (mp-6930) <1 1 0> <1 0 1> 94.1
KCl (mp-23193) <1 0 0> <1 0 0> 124.3
KCl (mp-23193) <1 1 0> <1 0 -1> 113.8
GaN (mp-804) <1 1 1> <1 0 1> 121.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 21.0
SiO2 (mp-6930) <1 0 1> <1 0 -1> 101.2
SiO2 (mp-6930) <1 1 1> <1 0 0> 209.8
KCl (mp-23193) <1 1 1> <0 0 1> 136.3
DyScO3 (mp-31120) <0 1 0> <1 0 1> 134.4
DyScO3 (mp-31120) <1 0 0> <1 1 1> 95.1
DyScO3 (mp-31120) <1 1 0> <1 0 1> 188.2
DyScO3 (mp-31120) <1 1 1> <1 0 0> 69.9
DyScO3 (mp-31120) <0 0 1> <1 0 1> 94.1
DyScO3 (mp-31120) <0 1 1> <1 0 1> 53.8
DyScO3 (mp-31120) <1 0 1> <1 1 0> 108.7
InAs (mp-20305) <1 1 1> <0 0 1> 62.9
InAs (mp-20305) <1 0 0> <0 0 1> 188.7
InAs (mp-20305) <1 1 0> <1 0 -1> 113.8
ZnSe (mp-1190) <1 1 0> <1 1 1> 95.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 325.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 132.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 83.9
KTaO3 (mp-3614) <1 0 0> <1 1 1> 114.1
KTaO3 (mp-3614) <1 1 0> <1 1 1> 95.1
CdS (mp-672) <0 0 1> <0 0 1> 31.5
CdS (mp-672) <1 0 0> <0 0 1> 115.3
LiF (mp-1138) <1 0 0> <1 0 0> 101.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
140
U Values
--
Pseudopotentials
VASP PAW: C
Final Energy/Atom
-9.1151 eV
Corrected Energy
-18.2303 eV
-18.2303 eV = -18.2303 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 29123

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)