material

Hf

ID:

mp-8640

DOI:

10.17188/1272787


Tags: Hafnium

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
0.072 eV

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

Energy Above Hull / Atom
0.072 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
13.17 g/cm3

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

Decomposes To
Hf
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
PbS (mp-21276) <1 0 0> <1 0 0> 0.007 180.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.008 80.3
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.030 139.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.031 301.3
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.033 85.2
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.034 255.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.035 85.2
Mg (mp-153) <1 1 0> <1 1 1> 0.043 173.9
Al (mp-134) <1 1 0> <1 1 0> 0.044 255.6
Si (mp-149) <1 1 0> <1 1 0> 0.044 85.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.050 85.2
WS2 (mp-224) <1 1 0> <1 1 1> 0.050 313.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.051 160.7
Mg (mp-153) <1 0 0> <1 0 0> 0.052 100.4
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.058 255.6
WS2 (mp-224) <1 0 0> <1 0 0> 0.059 180.8
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.060 227.2
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.071 301.3
Mg (mp-153) <0 0 1> <1 1 1> 0.076 34.8
Te2W (mp-22693) <1 0 1> <1 1 0> 0.076 198.8
InP (mp-20351) <1 1 1> <1 1 1> 0.079 243.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.084 85.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.095 180.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.098 80.3
TbScO3 (mp-31119) <0 1 0> <1 1 1> 0.099 173.9
Cu (mp-30) <1 1 1> <1 1 0> 0.105 113.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.105 255.6
Mg (mp-153) <1 1 1> <1 1 1> 0.117 243.5
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.126 139.1
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.129 104.4
LaF3 (mp-905) <1 1 0> <1 1 1> 0.139 278.3
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.150 139.1
Bi2Te3 (mp-34202) <1 0 0> <1 0 0> 0.154 140.6
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.155 113.6
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.161 255.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.163 34.8
WS2 (mp-224) <0 0 1> <1 1 1> 0.164 34.8
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.166 227.2
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.169 261.1
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.170 243.5
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.170 301.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.171 160.7
AlN (mp-661) <1 1 0> <1 0 0> 0.172 301.3
Al (mp-134) <1 0 0> <1 0 0> 0.182 80.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.182 255.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.185 227.2
AlN (mp-661) <1 0 0> <1 0 0> 0.199 220.9
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.223 284.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.224 261.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.229 40.2
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(111) * 1.50, 0.09 0.52
(100) 1.55, 0.10 0.26
(322) 1.66, 0.10 0.00
(332) 1.67, 0.10 0.00
(221) 1.68, 0.10 0.00
(310) 1.69, 0.11 0.11
(311) 1.70, 0.11 0.03
(331) 1.71, 0.11 0.00
(110) 1.72, 0.11 0.08
(321) 1.73, 0.11 0.00
(211) 1.74, 0.11 0.00
(320) 1.75, 0.11 0.00
(210) 1.77, 0.11 0.00

* indicates reconstructed surface.

Average (area-fraction-weighted) surface energy:
     γ = 1.56, 0.10

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
138 83 83 0 0 0
83 138 83 0 0 0
83 83 138 0 0 0
0 0 0 63 0 0
0 0 0 0 63 0
0 0 0 0 0 63
Compliance Tensor Sij (10-12Pa-1)
13.3 -5 -5 0 0 0
-5 13.3 -5 0 0 0
-5 -5 13.3 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 16
Shear Modulus GV
48 GPa
Bulk Modulus KV
101 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
101 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
101 GPa
Elastic Anisotropy
0.88
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
110
U Values
--
Pseudopotentials
VASP PAW: Hf_pv
Final Energy/Atom
-9.8818 eV
Corrected Energy
-9.8818 eV
-9.8818 eV = -9.8818 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41519

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)