material

HfSi

ID:

mp-1042

DOI:

10.17188/1187104


Tags: Hafnium silicide (1/1) Hafnium silicon (1/1) Hafnium silicide

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
-0.821 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
9.98 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
Pnma [62]
Hall
-P 2ac 2n
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]
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.003 124.2
Ag (mp-124) <1 0 0> <1 0 1> 0.013 207.0
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.020 124.2
WSe2 (mp-1821) <1 1 1> <0 1 1> 0.024 262.9
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.026 82.8
C (mp-48) <1 1 1> <0 1 0> 0.028 235.5
CsI (mp-614603) <1 0 0> <1 0 1> 0.030 124.2
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.033 99.4
LiF (mp-1138) <1 1 1> <0 1 1> 0.040 230.0
CaCO3 (mp-3953) <1 0 0> <0 1 1> 0.048 262.9
TiO2 (mp-390) <1 0 1> <0 0 1> 0.076 39.8
GaN (mp-804) <0 0 1> <0 0 1> 0.076 178.9
WSe2 (mp-1821) <1 1 0> <0 1 1> 0.080 262.9
Au (mp-81) <1 0 0> <1 0 1> 0.080 207.0
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.083 82.8
Ni (mp-23) <1 0 0> <1 0 1> 0.087 124.2
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.088 157.0
BN (mp-984) <0 0 1> <1 1 0> 0.095 179.0
C (mp-48) <1 0 0> <1 0 1> 0.097 248.4
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.106 157.0
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.118 36.3
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.118 195.9
SiC (mp-8062) <1 0 0> <0 1 1> 0.122 230.0
ZnTe (mp-2176) <1 0 0> <0 1 1> 0.123 230.0
InAs (mp-20305) <1 0 0> <0 1 1> 0.128 230.0
ZnO (mp-2133) <0 0 1> <1 1 1> 0.130 195.9
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.136 195.9
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.136 293.8
Al2O3 (mp-1143) <0 0 1> <0 1 1> 0.138 262.9
LaAlO3 (mp-2920) <1 1 0> <1 1 1> 0.144 244.9
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.146 72.6
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.146 195.9
Mg (mp-153) <1 0 0> <1 0 1> 0.156 82.8
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.165 293.8
CdSe (mp-2691) <1 0 0> <0 1 1> 0.175 230.0
MgO (mp-1265) <1 1 1> <0 0 1> 0.180 159.0
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.187 195.9
GaSb (mp-1156) <1 0 0> <0 1 1> 0.209 230.0
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.214 217.9
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.216 179.0
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.218 165.6
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.224 178.9
ZnO (mp-2133) <1 1 0> <0 0 1> 0.230 59.6
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.236 244.9
C (mp-48) <0 0 1> <0 0 1> 0.248 79.5
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.248 124.2
KP(HO2)2 (mp-23959) <1 1 1> <0 0 1> 0.250 159.0
PbSe (mp-2201) <1 0 0> <0 1 1> 0.262 230.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.264 178.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.265 178.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
319 82 77 0 0 0
82 245 120 0 0 0
77 120 254 0 0 0
0 0 0 144 0 0
0 0 0 0 77 0
0 0 0 0 0 96
Compliance Tensor Sij (10-12Pa-1)
3.5 -0.8 -0.7 0 0 0
-0.8 5.5 -2.4 0 0 0
-0.7 -2.4 5.3 0 0 0
0 0 0 6.9 0 0
0 0 0 0 12.9 0
0 0 0 0 0 10.4
Shear Modulus GV
99 GPa
Bulk Modulus KV
153 GPa
Shear Modulus GR
92 GPa
Bulk Modulus KR
153 GPa
Shear Modulus GVRH
96 GPa
Bulk Modulus KVRH
153 GPa
Elastic Anisotropy
0.42
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Si Hf_pv
Final Energy/Atom
-8.5104 eV
Corrected Energy
-68.0836 eV
-68.0836 eV = -68.0836 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53040
  • 638924
  • 638911

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)