material

HfW2

ID:

mp-1400

DOI:

10.17188/1189871


Tags: Hafnium tungsten (1/2) - HT Hafnium tungsten (1/2)

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
-0.173 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
16.35 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
Fd3m [227]
Hall
F 4d 2 3 1d
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]
PbSe (mp-2201) <1 1 0> <1 1 0> 0.000 164.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.003 290.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.009 290.8
GaSb (mp-1156) <1 1 0> <1 1 0> 0.010 164.5
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.019 246.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.021 58.2
CdSe (mp-2691) <1 1 0> <1 1 0> 0.032 164.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.044 290.8
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.069 100.8
CdTe (mp-406) <1 1 0> <1 1 0> 0.078 246.8
InSb (mp-20012) <1 1 0> <1 1 0> 0.107 246.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.110 290.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.112 290.8
Al (mp-134) <1 0 0> <1 0 0> 0.132 290.8
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.160 164.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.172 82.3
SiC (mp-8062) <1 1 1> <1 1 1> 0.173 100.8
C (mp-66) <1 0 0> <1 0 0> 0.191 116.3
C (mp-66) <1 1 0> <1 1 0> 0.196 164.5
Cu (mp-30) <1 0 0> <1 0 0> 0.199 116.3
Ag (mp-124) <1 0 0> <1 0 0> 0.200 290.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.203 246.8
Cu (mp-30) <1 1 0> <1 1 0> 0.203 164.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.216 232.7
BN (mp-984) <1 0 0> <1 0 0> 0.233 58.2
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.273 164.5
SiC (mp-7631) <1 0 0> <1 0 0> 0.315 232.7
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.316 290.8
InAs (mp-20305) <1 1 0> <1 1 0> 0.318 164.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.332 290.8
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.340 174.5
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.352 232.7
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.377 290.8
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.396 290.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.412 246.8
Au (mp-81) <1 0 0> <1 0 0> 0.417 290.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.428 116.3
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.430 174.5
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.470 232.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.476 164.5
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.544 246.8
BN (mp-984) <1 1 0> <1 1 0> 0.546 164.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.597 290.8
ZnO (mp-2133) <1 0 0> <1 0 0> 0.633 174.5
ZnO (mp-2133) <1 1 0> <1 1 0> 0.670 246.8
TiO2 (mp-390) <1 0 0> <1 0 0> 0.710 290.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.742 116.3
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.755 232.7
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.758 164.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.772 290.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
331 169 169 -0 -0 0
169 331 169 -0 -0 0
169 169 331 -0 -0 0
-0 -0 -0 104 0 -0
-0 -0 -0 0 104 -0
0 0 0 -0 -0 104
Compliance Tensor Sij (10-12Pa-1)
4.6 -1.6 -1.6 0 0 0
-1.6 4.6 -1.6 0 0 0
-1.6 -1.6 4.6 0 0 0
0 0 0 9.6 0 0
0 0 0 0 9.6 0
0 0 0 0 0 9.6
Shear Modulus GV
95 GPa
Bulk Modulus KV
223 GPa
Shear Modulus GR
93 GPa
Bulk Modulus KR
223 GPa
Shear Modulus GVRH
94 GPa
Bulk Modulus KVRH
223 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Hf_pv W_pv
Final Energy/Atom
-12.1300 eV
Corrected Energy
-72.7801 eV
-72.7801 eV = -72.7801 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104289
  • 639010
  • 639011
  • 639012
  • 639005

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)