material

Hf2N

ID:

mp-864647

DOI:

10.17188/1310079


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
-1.377 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
13.24 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
P42/mnm [136]
Hall
-P 4n 2n
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaP (mp-2490) <1 1 0> <0 0 1> -2.912 85.8
NdGaO3 (mp-3196) <0 1 0> <0 0 1> -2.117 85.8
LiAlO2 (mp-3427) <1 0 1> <0 0 1> -1.723 85.8
ZrO2 (mp-2858) <1 0 -1> <0 0 1> -1.174 143.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> -1.150 143.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> -1.000 143.0
ZrO2 (mp-2858) <1 0 1> <0 0 1> -0.884 85.8
ZrO2 (mp-2858) <0 1 0> <1 0 1> -0.744 167.4
GdScO3 (mp-5690) <0 0 1> <0 0 1> -0.681 286.0
ZrO2 (mp-2858) <1 0 0> <0 0 1> -0.657 28.6
TiO2 (mp-390) <1 0 1> <1 0 1> -0.647 200.9
SiC (mp-8062) <1 1 0> <1 0 1> -0.521 133.9
YAlO3 (mp-3792) <0 0 1> <0 0 1> -0.490 28.6
LiAlO2 (mp-3427) <1 0 0> <1 0 1> -0.480 33.5
Te2W (mp-22693) <0 0 1> <1 0 1> -0.478 67.0
Te2W (mp-22693) <1 0 1> <1 0 1> -0.325 100.4
DyScO3 (mp-31120) <0 1 0> <0 0 1> -0.212 85.8
GaN (mp-804) <1 0 1> <1 1 1> -0.204 37.7
Mg (mp-153) <1 0 1> <1 1 1> -0.192 37.7
GaTe (mp-542812) <1 0 0> <1 0 1> -0.139 133.9
WSe2 (mp-1821) <1 0 1> <0 0 1> -0.112 257.4
TbScO3 (mp-31119) <0 1 0> <0 0 1> -0.100 85.8
TiO2 (mp-2657) <1 0 1> <0 0 1> -0.066 228.8
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> -0.053 114.4
Te2Mo (mp-602) <0 0 1> <0 0 1> -0.041 228.8
TeO2 (mp-2125) <0 0 1> <0 0 1> -0.034 286.0
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> -0.033 228.8
LaAlO3 (mp-2920) <0 0 1> <1 0 1> -0.027 100.4
BaF2 (mp-1029) <1 1 0> <1 0 1> -0.019 167.4
CdTe (mp-406) <1 1 1> <1 0 1> -0.019 301.3
GdScO3 (mp-5690) <1 1 0> <0 0 1> -0.003 257.4
Cu (mp-30) <1 1 0> <1 0 1> 0.000 167.4
InSb (mp-20012) <1 1 1> <1 0 1> 0.006 301.3
ZnO (mp-2133) <1 1 0> <1 0 0> 0.014 121.8
TiO2 (mp-390) <1 1 0> <1 0 0> 0.015 52.2
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 0> 0.026 196.9
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.027 196.9
AlN (mp-661) <0 0 1> <1 0 1> 0.029 33.5
C (mp-66) <1 0 0> <0 0 1> 0.030 114.4
TePb (mp-19717) <1 1 1> <1 0 1> 0.041 301.3
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.043 114.4
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.044 228.8
SiC (mp-7631) <0 0 1> <1 0 1> 0.048 33.5
NaCl (mp-22862) <1 0 0> <0 0 1> 0.052 257.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.053 196.9
Al (mp-134) <1 1 1> <1 1 0> 0.053 196.9
SiC (mp-11714) <1 1 1> <1 0 0> 0.054 330.7
SiC (mp-11714) <0 0 1> <1 0 1> 0.062 33.5
InP (mp-20351) <1 0 0> <0 0 1> 0.064 143.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.071 143.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
399 107 107 0 0 0
107 58 405 0 0 0
107 405 58 0 0 0
0 0 0 125 0 0
0 0 0 0 138 0
0 0 0 0 0 138
Compliance Tensor Sij (10-12Pa-1)
2.9 -0.7 -0.7 0 0 0
-0.7 -0.2 2.7 0 0 0
-0.7 2.7 -0.2 0 0 0
0 0 0 8 0 0
0 0 0 0 7.2 0
0 0 0 0 0 7.2
Shear Modulus GV
73 GPa
Bulk Modulus KV
195 GPa
Shear Modulus GR
209 GPa
Bulk Modulus KR
195 GPa
Shear Modulus GVRH
141 GPa
Bulk Modulus KVRH
195 GPa
Elastic Anisotropy
-3.24
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Hf_pv N
Final Energy/Atom
-10.6639 eV
Corrected Energy
-63.9831 eV
-63.9831 eV = -63.9831 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)