material

C

ID:

mp-611426

DOI:

10.17188/1277704


Tags: Carbon Diamond 4H

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
0.145 eV

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

Energy Above Hull / Atom
0.145 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
3.49 g/cm3

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

Decomposes To
C
Band Gap
4.521 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 ↑ ↓

  • 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]
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.002 115.5
Ag (mp-124) <1 1 0> <1 0 0> 0.007 146.5
InAs (mp-20305) <1 1 1> <0 0 1> 0.009 66.0
Al2O3 (mp-1143) <1 1 0> <1 1 0> 0.014 108.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.017 38.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.018 38.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.018 66.0
BN (mp-984) <1 0 1> <0 0 1> 0.019 60.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.025 236.5
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.026 251.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.028 22.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.029 170.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.031 198.0
BN (mp-984) <0 0 1> <0 0 1> 0.040 5.5
C (mp-66) <1 1 1> <0 0 1> 0.042 22.0
Te2W (mp-22693) <0 1 1> <1 1 0> 0.045 290.1
CaCO3 (mp-3953) <1 0 0> <1 0 1> 0.060 86.6
AlN (mp-661) <1 0 0> <0 0 1> 0.064 110.0
Au (mp-81) <1 1 0> <1 0 0> 0.064 146.5
LaF3 (mp-905) <0 0 1> <0 0 1> 0.066 137.5
GaAs (mp-2534) <1 1 1> <0 0 1> 0.069 170.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.072 22.0
Mg (mp-153) <0 0 1> <0 0 1> 0.075 104.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.084 71.5
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.085 167.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.094 71.5
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.096 192.5
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.099 83.7
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.099 145.0
SiC (mp-8062) <1 1 0> <1 1 0> 0.099 108.8
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.108 115.5
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.114 167.5
Au (mp-81) <1 0 0> <1 0 0> 0.132 104.7
GaTe (mp-542812) <1 0 0> <1 1 0> 0.136 181.3
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.152 247.5
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.158 192.5
Ge (mp-32) <1 1 1> <0 0 1> 0.169 170.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.177 104.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.179 104.5
NaCl (mp-22862) <1 1 1> <0 0 1> 0.180 170.5
Ag (mp-124) <1 0 0> <1 0 0> 0.185 104.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.194 66.0
Si (mp-149) <1 1 0> <0 0 1> 0.201 297.0
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.203 167.5
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.204 297.0
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.205 230.3
CdS (mp-672) <1 1 1> <0 0 1> 0.217 264.0
SiC (mp-11714) <1 1 1> <1 1 1> 0.219 110.0
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.224 181.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.228 71.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
1171 97 36 0 0 0
97 1171 36 0 0 0
36 36 1242 0 0 0
0 0 0 475 0 0
0 0 0 0 475 0
0 0 0 0 0 537
Compliance Tensor Sij (10-12Pa-1)
0.9 -0.1 0 0 0 0
-0.1 0.9 0 0 0 0
0 0 0.8 0 0 0
0 0 0 2.1 0 0
0 0 0 0 2.1 0
0 0 0 0 0 1.9
Shear Modulus GV
525 GPa
Bulk Modulus KV
436 GPa
Shear Modulus GR
521 GPa
Bulk Modulus KR
436 GPa
Shear Modulus GVRH
523 GPa
Bulk Modulus KVRH
436 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.07

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: C
Final Energy/Atom
-9.0802 eV
Corrected Energy
-72.6413 eV
-72.6413 eV = -72.6413 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 66466

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)