material

HfSi2

ID:

mp-1069

DOI:

10.17188/1187293


Tags: Hafnium silicon (1/2) Hafnium silicide (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
-0.567 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
7.92 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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]
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.012 135.0
Mg (mp-153) <1 1 1> <0 1 0> 0.015 121.5
GaP (mp-2490) <1 0 0> <0 1 0> 0.018 121.5
CdTe (mp-406) <1 0 0> <0 1 0> 0.020 175.5
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.020 121.5
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.021 108.0
InSb (mp-20012) <1 0 0> <0 1 0> 0.026 175.5
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.030 283.5
KP(HO2)2 (mp-23959) <1 0 0> <0 1 0> 0.039 229.5
CdS (mp-672) <1 1 0> <0 1 0> 0.041 351.0
LiNbO3 (mp-3731) <1 0 1> <1 1 1> 0.055 76.9
GaN (mp-804) <1 1 1> <0 1 0> 0.062 121.5
InP (mp-20351) <1 1 0> <1 0 1> 0.073 151.5
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.077 256.5
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.080 121.5
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.081 202.5
PbS (mp-21276) <1 1 0> <1 0 1> 0.082 151.5
LiTaO3 (mp-3666) <1 0 0> <0 1 0> 0.089 216.0
CdS (mp-672) <0 0 1> <1 0 0> 0.097 106.8
CdS (mp-672) <1 0 1> <1 1 1> 0.097 230.8
LiTaO3 (mp-3666) <1 0 1> <1 1 1> 0.099 76.9
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.105 106.8
GaN (mp-804) <1 0 0> <1 0 1> 0.109 151.5
MgAl2O4 (mp-3536) <1 0 0> <0 1 0> 0.116 67.5
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.119 54.0
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.122 310.5
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 0 1> 0.128 151.5
LiF (mp-1138) <1 0 0> <0 1 0> 0.135 67.5
LaF3 (mp-905) <1 0 0> <0 1 0> 0.138 54.0
LaF3 (mp-905) <1 0 1> <1 0 0> 0.179 213.5
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.180 227.2
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.181 27.0
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.186 256.5
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.189 202.5
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.194 297.0
C (mp-48) <1 0 0> <0 1 0> 0.204 175.5
Fe2O3 (mp-24972) <1 0 0> <0 1 0> 0.210 216.0
Si (mp-149) <1 0 0> <0 1 0> 0.218 121.5
SiC (mp-11714) <0 0 1> <0 1 0> 0.223 148.5
SiC (mp-7631) <0 0 1> <0 1 0> 0.229 148.5
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.231 121.5
Ge (mp-32) <1 0 0> <0 1 0> 0.234 67.5
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.242 153.8
SiC (mp-8062) <1 1 1> <0 1 0> 0.244 297.0
TiO2 (mp-390) <1 0 0> <0 1 0> 0.244 337.5
SiC (mp-8062) <1 0 0> <0 1 0> 0.245 175.5
Al (mp-134) <1 1 0> <0 1 0> 0.259 297.0
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.260 160.1
KCl (mp-23193) <1 1 0> <1 0 1> 0.266 227.2
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.268 121.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
239 81 96 0 0 0
81 188 77 0 0 0
96 77 271 0 0 0
0 0 0 105 0 0
0 0 0 0 122 0
0 0 0 0 0 106
Compliance Tensor Sij (10-12Pa-1)
5.3 -1.7 -1.4 0 0 0
-1.7 6.6 -1.3 0 0 0
-1.4 -1.3 4.5 0 0 0
0 0 0 9.6 0 0
0 0 0 0 8.2 0
0 0 0 0 0 9.5
Shear Modulus GV
96 GPa
Bulk Modulus KV
134 GPa
Shear Modulus GR
91 GPa
Bulk Modulus KR
130 GPa
Shear Modulus GVRH
94 GPa
Bulk Modulus KVRH
132 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Si Hf_pv
Final Energy/Atom
-7.5024 eV
Corrected Energy
-45.0143 eV
-45.0143 eV = -45.0143 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16697
  • 638923

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)