material

Hf

ID:

mp-103

DOI:

10.17188/1186884


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
0.000 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
13.18 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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 1 1> <0 0 1> 0.000 115.7
LiF (mp-1138) <1 1 1> <0 0 1> 0.001 115.7
CsI (mp-614603) <1 1 1> <0 0 1> 0.004 106.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.005 62.3
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.006 92.4
NaCl (mp-22862) <1 1 1> <0 0 1> 0.015 169.0
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.019 92.4
SiC (mp-11714) <1 1 0> <1 0 0> 0.020 162.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.025 115.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.026 115.7
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.027 129.4
MoS2 (mp-1434) <1 1 0> <1 1 1> 0.035 117.8
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.040 92.4
GaN (mp-804) <0 0 1> <0 0 1> 0.043 8.9
TePb (mp-19717) <1 1 1> <0 0 1> 0.047 222.4
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.048 213.5
C (mp-66) <1 1 1> <1 0 0> 0.058 178.3
BN (mp-984) <1 0 1> <1 0 0> 0.059 81.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.061 275.8
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.069 92.4
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.071 53.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.072 8.9
KCl (mp-23193) <1 0 0> <0 0 1> 0.072 284.7
Mg (mp-153) <1 1 1> <0 0 1> 0.072 151.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.072 8.9
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.073 178.3
GaP (mp-2490) <1 0 0> <0 0 1> 0.073 213.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.081 106.8
SiC (mp-7631) <1 0 1> <1 0 1> 0.082 240.4
GaN (mp-804) <1 1 1> <0 0 1> 0.082 151.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.091 106.8
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.096 252.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.102 311.4
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.118 338.1
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.121 178.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.136 222.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.137 259.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.145 160.1
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.146 64.8
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.148 240.4
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.149 314.3
InP (mp-20351) <1 1 1> <0 0 1> 0.154 62.3
Mg (mp-153) <0 0 1> <0 0 1> 0.157 8.9
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.159 140.4
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.166 169.0
WS2 (mp-224) <1 1 1> <0 0 1> 0.172 80.1
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.176 224.6
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.177 53.4
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.185 275.8
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.188 224.6
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(0001) 1.71, 0.11 0.15
(1120) 1.84, 0.11 0.11
(2021) 1.84, 0.12 0.24
(1010) 1.87, 0.12 0.02
(2130) 1.88, 0.12 0.04
(2241) 1.90, 0.12 0.01
(2132) 1.92, 0.12 0.13
(1121) 1.93, 0.12 0.01
(1012) 1.94, 0.12 0.21
(2112) 1.95, 0.12 0.08
(2131) 1.98, 0.12 0.00
(1011) 2.29, 0.14 0.00

Average (area-fraction-weighted) surface energy:
     γ = 1.86, 0.12

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
184 70 68 0 0 0
70 184 68 0 0 0
68 68 194 0 0 0
0 0 0 52 0 0
0 0 0 0 52 0
0 0 0 0 0 57
Compliance Tensor Sij (10-12Pa-1)
6.8 -2 -1.7 0 0 0
-2 6.8 -1.7 0 0 0
-1.7 -1.7 6.3 0 0 0
0 0 0 19.2 0 0
0 0 0 0 19.2 0
0 0 0 0 0 17.6
Shear Modulus GV
56 GPa
Bulk Modulus KV
108 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
108 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
108 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: Hf_pv
Final Energy/Atom
-9.9541 eV
Corrected Energy
-19.9081 eV
-19.9081 eV = -19.9081 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 638561
  • 76142
  • 53786
  • 76411
  • 181757
  • 53022
  • 638559

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)