material

HfN

ID:

mp-1001916

DOI:

10.17188/1273058


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
-1.669 eV

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

Energy Above Hull / Atom
0.271 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
10.78 g/cm3

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

Decomposes To
HfN
Band Gap
0.096 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
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]
CdSe (mp-2691) <1 0 0> <1 0 0> 0.000 193.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.001 102.4
MgO (mp-1265) <1 1 1> <1 1 1> 0.001 125.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.002 193.1
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.003 167.2
WS2 (mp-224) <0 0 1> <1 1 1> 0.003 167.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.005 217.3
Mg (mp-153) <0 0 1> <1 1 1> 0.008 167.2
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.009 125.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.016 193.1
Mg (mp-153) <1 1 1> <1 0 0> 0.018 120.7
C (mp-48) <1 0 1> <1 1 0> 0.019 239.0
PbS (mp-21276) <1 1 0> <1 1 0> 0.022 102.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.024 120.7
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.030 102.4
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.032 125.4
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.034 217.3
Cu (mp-30) <1 1 1> <1 1 1> 0.039 292.7
C (mp-48) <0 0 1> <1 0 0> 0.040 169.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.042 136.6
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.043 125.4
NaCl (mp-22862) <1 1 1> <1 1 1> 0.044 167.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.044 125.4
Cu (mp-30) <1 1 0> <1 1 0> 0.045 204.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.047 96.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.054 217.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.061 217.3
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.061 273.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.072 120.7
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.074 193.1
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.074 193.1
AlN (mp-661) <1 0 1> <1 0 0> 0.075 265.5
ZnO (mp-2133) <1 1 0> <1 1 0> 0.076 273.1
Si (mp-149) <1 0 0> <1 0 0> 0.080 120.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.089 120.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.092 68.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.095 193.1
CdS (mp-672) <1 0 1> <1 0 0> 0.099 362.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.117 193.1
Ni (mp-23) <1 1 1> <1 0 0> 0.125 169.0
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.129 167.2
BN (mp-984) <0 0 1> <1 0 0> 0.129 193.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.132 217.3
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.142 334.5
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.163 313.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.164 217.3
Al (mp-134) <1 1 0> <1 1 0> 0.187 68.3
ZnO (mp-2133) <1 0 0> <1 0 0> 0.191 313.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.200 120.7
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.203 362.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
297 146 146 0 0 0
146 297 146 0 0 0
146 146 297 0 0 0
0 0 0 95 0 0
0 0 0 0 95 0
0 0 0 0 0 95
Compliance Tensor Sij (10-12Pa-1)
5 -1.6 -1.6 0 0 0
-1.6 5 -1.6 0 0 0
-1.6 -1.6 5 0 0 0
0 0 0 10.5 0 0
0 0 0 0 10.5 0
0 0 0 0 0 10.5
Shear Modulus GV
88 GPa
Bulk Modulus KV
197 GPa
Shear Modulus GR
86 GPa
Bulk Modulus KR
197 GPa
Shear Modulus GVRH
87 GPa
Bulk Modulus KVRH
197 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Hf_pv N
Final Energy/Atom
-10.6224 eV
Corrected Energy
-21.2449 eV
-21.2449 eV = -21.2449 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)