material

HfC

ID:

mp-1002124

DOI:

10.17188/1274589


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
-0.301 eV

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

Energy Above Hull / Atom
0.641 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
9.86 g/cm3

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

Decomposes To
HfC
Band Gap
0.296 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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]
InAs (mp-20305) <1 1 0> <1 1 0> 0.001 107.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.005 107.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.006 127.2
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.010 107.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.011 132.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.014 132.2
C (mp-66) <1 0 0> <1 0 0> 0.017 25.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.017 308.5
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.018 44.1
C (mp-66) <1 1 0> <1 1 0> 0.018 36.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.019 203.5
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.019 229.0
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.024 152.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.025 107.9
SiC (mp-8062) <1 1 1> <1 1 1> 0.025 132.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.030 127.2
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.033 143.9
C (mp-66) <1 1 1> <1 0 0> 0.035 178.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.040 229.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.044 127.2
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.047 176.3
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.047 178.1
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.051 143.9
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.052 143.9
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.062 279.9
WS2 (mp-224) <1 0 1> <1 0 0> 0.064 229.0
GaSe (mp-1943) <0 0 1> <1 1 0> 0.064 251.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.070 127.2
LiF (mp-1138) <1 1 1> <1 1 0> 0.073 143.9
ZnTe (mp-2176) <1 0 0> <1 1 1> 0.080 308.5
ZnO (mp-2133) <0 0 1> <1 1 1> 0.090 176.3
AlN (mp-661) <0 0 1> <1 1 1> 0.090 176.3
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.091 308.5
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.091 178.1
InAs (mp-20305) <1 0 0> <1 1 1> 0.097 308.5
AlN (mp-661) <1 1 0> <1 1 0> 0.111 107.9
C (mp-48) <0 0 1> <1 0 0> 0.112 127.2
CdSe (mp-2691) <1 1 0> <1 1 0> 0.118 107.9
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.119 229.0
Au (mp-81) <1 0 0> <1 0 0> 0.124 229.0
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.124 287.8
InSb (mp-20012) <1 1 1> <1 1 1> 0.127 308.5
Ni (mp-23) <1 1 1> <1 0 0> 0.132 127.2
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.136 264.4
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.144 107.9
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.147 254.4
ZnO (mp-2133) <1 1 1> <1 0 0> 0.153 127.2
CdTe (mp-406) <1 1 1> <1 1 1> 0.155 308.5
Mg (mp-153) <1 0 1> <1 0 0> 0.158 279.9
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.162 251.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
179 156 156 0 0 0
156 179 156 0 0 0
156 156 179 0 0 0
0 0 0 61 0 0
0 0 0 0 61 0
0 0 0 0 0 61
Compliance Tensor Sij (10-12Pa-1)
28.8 -13.4 -13.4 0 0 0
-13.4 28.8 -13.4 0 0 0
-13.4 -13.4 28.8 0 0 0
0 0 0 16.5 0 0
0 0 0 0 16.5 0
0 0 0 0 0 16.5
Shear Modulus GV
41 GPa
Bulk Modulus KV
163 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
163 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
163 GPa
Elastic Anisotropy
3.97
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Hf_pv C
Final Energy/Atom
-9.8906 eV
Corrected Energy
-19.7812 eV
-19.7812 eV = -19.7812 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)