material

Hf4N3

ID:

mp-32994

DOI:

10.17188/1206458


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
-1.674 eV

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

Energy Above Hull / Atom
0.025 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
13.41 g/cm3

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

Decomposes To
Hf2N + HfN
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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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 0 0> <0 0 1> 0.000 267.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.014 164.3
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.017 230.7
KCl (mp-23193) <1 0 0> <0 0 1> 0.021 41.1
WS2 (mp-224) <1 0 1> <0 0 1> 0.021 184.8
C (mp-66) <1 0 0> <0 0 1> 0.024 102.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.028 164.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.033 175.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.038 116.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.045 164.3
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.046 246.4
GaN (mp-804) <0 0 1> <0 0 1> 0.046 143.8
Te2W (mp-22693) <0 1 0> <1 0 1> 0.052 323.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.056 175.3
Al (mp-134) <1 0 0> <0 0 1> 0.059 82.1
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.060 323.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.066 164.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.069 267.0
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.069 164.3
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.077 246.4
Si (mp-149) <1 0 0> <0 0 1> 0.077 267.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.078 164.3
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.080 175.3
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.089 308.1
Mg (mp-153) <1 0 1> <0 0 1> 0.096 225.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.128 267.0
Ge (mp-32) <1 0 0> <0 0 1> 0.132 164.3
KCl (mp-23193) <1 1 0> <1 1 0> 0.134 58.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.143 82.1
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.150 175.3
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.161 138.4
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.191 308.1
TiO2 (mp-390) <1 1 0> <1 1 1> 0.210 309.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.232 164.3
GaN (mp-804) <1 0 1> <0 0 1> 0.237 225.9
C (mp-66) <1 1 0> <1 0 1> 0.244 323.0
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.246 308.1
BN (mp-984) <1 0 1> <1 0 1> 0.252 323.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.254 369.7
LiF (mp-1138) <1 0 0> <0 0 1> 0.257 82.1
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.263 233.8
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.296 308.1
Fe2O3 (mp-24972) <1 1 0> <0 0 1> 0.331 123.2
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.361 102.7
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.371 233.8
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.373 349.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.375 328.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.377 175.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.379 205.4
CdS (mp-672) <0 0 1> <1 1 0> 0.379 233.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
340 217 130 0 0 0
217 340 130 -0 0 0
130 130 391 -0 0 0
0 -0 -0 127 0 0
0 0 0 0 127 -0
0 0 0 0 -0 83
Compliance Tensor Sij (10-12Pa-1)
5.1 -3 -0.7 0 0 0
-3 5.1 -0.7 0 0 0
-0.7 -0.7 3 0 0 0
0 0 0 7.8 0 0
0 0 0 0 7.8 0
0 0 0 0 0 12
Shear Modulus GV
107 GPa
Bulk Modulus KV
225 GPa
Shear Modulus GR
97 GPa
Bulk Modulus KR
225 GPa
Shear Modulus GVRH
102 GPa
Bulk Modulus KVRH
225 GPa
Elastic Anisotropy
0.50
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: Hf_pv N
Final Energy/Atom
-10.7702 eV
Corrected Energy
-75.3916 eV
-75.3916 eV = -75.3916 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)