material

HfN

ID:

mp-2828

DOI:

10.17188/1202411


Tags: Hafnium nitride (1/1) Hafnium nitride (1/1) - rocksalt type Hafnium(III) nitride Hafnium nitride

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
Unknown
Formation Energy / Atom
-1.940 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
13.68 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
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]
CsI (mp-614603) <1 1 1> <1 1 1> 0.000 107.0
CsI (mp-614603) <1 1 0> <1 1 0> 0.000 87.4
PbS (mp-21276) <1 1 1> <1 1 1> 0.000 249.7
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.000 142.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.001 164.7
C (mp-48) <0 0 1> <1 1 1> 0.005 142.7
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.007 267.7
CdS (mp-672) <0 0 1> <1 1 1> 0.007 107.0
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.013 233.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.016 164.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.024 107.0
GaN (mp-804) <0 0 1> <1 1 1> 0.025 35.7
WS2 (mp-224) <1 0 1> <1 0 0> 0.041 185.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.048 116.5
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.051 107.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.054 58.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.059 41.2
SiC (mp-11714) <0 0 1> <1 1 1> 0.059 107.0
C (mp-66) <1 0 0> <1 0 0> 0.063 103.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.066 247.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.069 107.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.078 87.4
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.079 267.7
Ge (mp-32) <1 0 0> <1 0 0> 0.081 164.7
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.088 164.7
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.097 262.1
Mg (mp-153) <1 0 1> <1 0 0> 0.109 226.5
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.117 174.7
Al (mp-134) <1 0 0> <1 0 0> 0.117 82.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.118 233.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.121 262.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.128 164.7
WS2 (mp-224) <0 0 1> <1 1 1> 0.139 35.7
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.140 35.7
GaSe (mp-1943) <0 0 1> <1 0 0> 0.155 226.5
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.167 87.4
InAs (mp-20305) <1 1 0> <1 1 0> 0.171 320.3
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.171 308.9
GaN (mp-804) <1 0 1> <1 0 0> 0.175 226.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.186 82.4
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.192 262.1
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.203 320.3
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.209 350.0
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.226 247.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.233 82.4
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.241 142.7
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.255 87.4
InP (mp-20351) <1 1 1> <1 1 1> 0.262 249.7
Mg (mp-153) <0 0 1> <1 1 1> 0.267 35.7
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.273 320.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
569 114 114 0 0 0
114 569 114 0 0 0
114 114 569 0 0 0
0 0 0 121 0 0
0 0 0 0 121 0
0 0 0 0 0 121
Compliance Tensor Sij (10-12Pa-1)
1.9 -0.3 -0.3 0 0 0
-0.3 1.9 -0.3 0 0 0
-0.3 -0.3 1.9 0 0 0
0 0 0 8.3 0 0
0 0 0 0 8.3 0
0 0 0 0 0 8.3
Shear Modulus GV
164 GPa
Bulk Modulus KV
266 GPa
Shear Modulus GR
149 GPa
Bulk Modulus KR
266 GPa
Shear Modulus GVRH
156 GPa
Bulk Modulus KVRH
266 GPa
Elastic Anisotropy
0.50
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: N Hf_pv
Final Energy/Atom
-10.8936 eV
Corrected Energy
-21.7872 eV
-21.7872 eV = -21.7872 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 638656
  • 53025
  • 53026
  • 638660
  • 181797
  • 76129
  • 638657
  • 167859
  • 658335
  • 638649
  • 638650
  • 638651
  • 638652
  • 658397
  • 638654
  • 638655

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)