material

C

ID:

mp-48

DOI:

10.17188/1208406


Tags: High pressure experimental phase Graphite Graphite 2H 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
0.000 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
1.74 g/cm3

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

Decomposes To
Stable
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
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
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.001 84.4
CsI (mp-614603) <1 1 0> <1 0 0> 0.004 173.3
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.006 231.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.009 68.5
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.010 159.7
ZnO (mp-2133) <1 0 0> <1 0 0> 0.010 154.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.022 173.3
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.026 159.7
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.033 226.7
Al (mp-134) <1 1 1> <0 0 1> 0.041 84.4
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.043 159.7
SiC (mp-8062) <1 1 1> <0 0 1> 0.043 100.2
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.046 274.1
Mg (mp-153) <1 0 0> <1 0 1> 0.066 99.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.067 100.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.067 100.0
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.072 96.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.079 100.2
TePb (mp-19717) <1 0 0> <1 1 0> 0.081 300.1
TeO2 (mp-2125) <1 1 1> <1 0 0> 0.083 211.8
CdTe (mp-406) <1 1 1> <0 0 1> 0.090 226.7
AlN (mp-661) <1 0 1> <0 0 1> 0.103 142.3
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.117 173.3
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.120 173.3
Cu (mp-30) <1 1 1> <0 0 1> 0.121 68.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.124 226.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.138 126.5
NaCl (mp-22862) <1 0 0> <0 0 1> 0.146 258.3
LiF (mp-1138) <1 1 0> <1 1 1> 0.152 168.8
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.168 250.3
SiC (mp-7631) <1 1 1> <0 0 1> 0.174 163.4
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.178 202.6
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.184 184.5
GaP (mp-2490) <1 1 0> <1 0 0> 0.190 173.3
Ni (mp-23) <1 1 1> <0 0 1> 0.198 21.1
LiGaO2 (mp-5854) <1 1 1> <1 0 1> 0.213 219.6
Si (mp-149) <1 0 0> <0 0 1> 0.214 210.9
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.218 268.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.225 210.9
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.234 99.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.234 226.7
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.236 210.9
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.237 133.4
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.248 211.8
Cu (mp-30) <1 0 0> <1 0 0> 0.254 173.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.275 100.2
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.280 79.1
GaN (mp-804) <1 1 1> <0 0 1> 0.283 184.5
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Weighted surface energy γ
0.02 J/m2 (0.00 eV/Å2)
Weighted work function Φ
5.05 eV
Shape factor η
72.89
Surface energy anisotropy αγ
21.114
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Work Function
(eV)
Area Fraction Slab
(CIF)
(0001) -0.02, -0.00 5.05 0.99
(2112) 4.25, 0.27 5.21 0.01
(1121) 4.45, 0.28 5.21 0.00
(1120) 4.52, 0.28 5.15 0.00
(2130) 4.88, 0.30 6.01 0.00
(2131) 4.91, 0.31 6.05 0.00
(1012) 5.07, 0.32 4.69 0.00
(1011) 5.67, 0.35 6.04 0.00
(2021) 5.86, 0.37 6.10 0.00
(1010) 7.16, 0.45 6.34 0.00

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
904 159 -1 0 0 -0
159 904 -1 0 0 -0
-1 -1 8 0 0 0
0 0 0 2 -0 0
0 0 0 -0 2 0
-0 -0 0 0 0 372
Compliance Tensor Sij (10-12Pa-1)
1.1 -0.2 0.1 0 0 0
-0.2 1.1 0.1 0 0 0
0.1 0.1 131.7 0 0 0
0 0 0 404.7 0 0
0 0 0 0 404.7 0
0 0 0 0 0 2.7
Shear Modulus GV
186 GPa
Bulk Modulus KV
236 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
96 GPa
Bulk Modulus KVRH
122 GPa
Elastic Anisotropy
209.96
Poisson's Ratio
0.19

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
B3C10N3 (mp-642462) 0.1838 0.583 3
BN (mp-629015) 0.1096 0.004 2
GaN (mp-1007824) 0.1848 0.355 2
BN (mp-685145) 0.1836 0.006 2
BN (mp-7991) 0.0305 0.000 2
BN (mp-604884) 0.1293 0.005 2
C (mp-568286) 0.1142 0.006 1
C (mp-997182) 0.1199 0.002 1
C (mp-990448) 0.1267 0.002 1
C (mp-937760) 0.1154 0.002 1
C (mp-1018088) 0.1181 1.298 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: C
Final Energy/Atom
-9.2242 eV
Corrected Energy
-36.8969 eV
-36.8969 eV = -36.8969 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 193439
  • 31170
  • 52230
  • 76767
  • 426931
  • 53781
  • 187640
  • 617290
  • 290661
Submitted by
User remarks:
  • High pressure experimental phase
  • Graphite 2H
  • Carbon

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)