material

C

ID:

mp-568286

DOI:

10.17188/1274344

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

Tags: Carbon Graphite

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
0.000 eV

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

Energy Above Hull / Atom
0.000 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
Stable
Band Gap
2.078 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
Cmme [67]
Hall
-C 2b 2
Point Group
mmm
Crystal System
orthorhombic
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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-48) <0 0 1> <0 0 1> 0.000 10.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.000 137.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.000 137.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.001 84.4
ZnO (mp-2133) <1 1 1> <1 0 1> 0.003 287.2
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.003 178.3
PbSe (mp-2201) <1 1 0> <0 1 0> 0.004 217.9
NaCl (mp-22862) <1 1 0> <1 0 0> 0.005 137.3
KCl (mp-23193) <1 0 0> <0 1 1> 0.006 246.9
ZnO (mp-2133) <1 0 0> <0 1 0> 0.007 138.7
GaSb (mp-1156) <1 1 0> <0 1 0> 0.008 217.9
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.008 257.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.012 137.1
CsI (mp-614603) <1 1 0> <0 1 0> 0.012 178.3
TbScO3 (mp-31119) <0 1 1> <0 1 0> 0.013 158.5
C (mp-48) <1 0 0> <0 1 0> 0.015 19.8
C (mp-48) <1 1 0> <1 0 0> 0.015 34.3
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.017 71.8
CdSe (mp-2691) <1 1 0> <0 1 0> 0.017 217.9
C (mp-48) <1 0 1> <1 1 1> 0.020 41.0
Te2W (mp-22693) <1 0 1> <1 1 0> 0.021 198.1
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.027 257.5
DyScO3 (mp-31120) <0 1 1> <0 1 0> 0.031 158.5
LiF (mp-1138) <1 1 0> <0 1 0> 0.033 138.7
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.033 143.6
SiC (mp-11714) <0 0 1> <0 1 0> 0.033 99.0
PbS (mp-21276) <1 1 0> <1 0 1> 0.037 251.3
Al (mp-134) <1 1 1> <0 0 1> 0.037 84.4
SiC (mp-7631) <0 0 1> <0 1 0> 0.039 99.0
TiO2 (mp-390) <1 1 1> <0 1 1> 0.047 269.3
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.048 274.2
SiC (mp-8062) <1 1 1> <0 0 1> 0.048 200.4
TeO2 (mp-2125) <1 1 0> <0 1 0> 0.052 99.0
MgO (mp-1265) <1 0 0> <1 0 1> 0.054 35.9
TiO2 (mp-390) <0 0 1> <1 0 1> 0.060 71.8
ZrO2 (mp-2858) <1 1 1> <0 1 1> 0.067 202.0
CaF2 (mp-2741) <1 1 1> <0 1 0> 0.069 217.9
TePb (mp-19717) <1 1 0> <0 1 1> 0.073 179.5
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.081 287.0
Mg (mp-153) <1 0 1> <0 1 1> 0.082 112.2
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.100 178.3
TePb (mp-19717) <1 1 1> <0 1 1> 0.108 291.7
Mg (mp-153) <1 1 1> <0 0 1> 0.112 210.9
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.114 157.1
GaN (mp-804) <1 0 1> <0 1 1> 0.118 112.2
LiGaO2 (mp-5854) <0 1 0> <0 1 1> 0.120 291.7
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.126 158.5
Cu (mp-30) <1 1 1> <0 0 1> 0.130 137.1
MgAl2O4 (mp-3536) <1 0 0> <0 1 0> 0.131 198.1
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.132 178.3
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(001) -0.02, -0.00 0.99
(012) 3.76, 0.23 0.00
(221) 3.90, 0.24 0.01
(101) 4.23, 0.26 0.00
(100) 4.48, 0.28 0.00
(120) 4.84, 0.30 0.00
(212) 4.90, 0.31 0.00
(211) 4.92, 0.31 0.00
(210) 5.00, 0.31 0.00
(112) 5.04, 0.31 0.00
(121) 5.48, 0.34 0.00
(021) 5.59, 0.35 0.00
(111) 5.60, 0.35 0.00
(010) 5.86, 0.37 0.00
(110) 7.09, 0.44 0.00
(011) 7.17, 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)
879 -1 160 -0 0 0
-1 6 -1 -0 0 0
160 -1 879 -0 0 0
-0 -0 -0 2 0 0
0 0 0 0 360 -0
0 0 0 0 -0 1
Compliance Tensor Sij (10-12Pa-1)
1.2 0.2 -0.2 0 0 0
0.2 171.1 0.1 0 0 0
-0.2 0.1 1.2 0 0 0
0 0 0 493 0 0
0 0 0 0 2.8 0
0 0 0 0 0 1295.4
Shear Modulus GV
180 GPa
Bulk Modulus KV
231 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
91 GPa
Bulk Modulus KVRH
118 GPa
Elastic Anisotropy
397.30
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
8
U Values
--
Pseudopotentials
VASP PAW: C
Final Energy/Atom
-9.2255 eV
Corrected Energy
-147.6076 eV
-147.6076 eV = -147.6076 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 88813
  • 88814

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)