material

Hf5Si3

ID:

mp-15965

DOI:

10.17188/1191477


Tags: Hafnium silicide (5/3)

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
-0.746 eV

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

Energy Above Hull / Atom
0.035 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
10.92 g/cm3

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

Decomposes To
Hf3Si2 + Hf2Si
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/mcm [193]
Hall
-P 6c 2
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]
Mg (mp-153) <1 1 0> <1 0 0> 0.006 87.0
AlN (mp-661) <0 0 1> <0 0 1> 0.019 161.7
YVO4 (mp-19133) <1 0 1> <1 1 1> 0.039 277.9
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.042 304.4
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.049 69.3
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.067 301.3
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.079 277.9
GaP (mp-2490) <1 0 0> <1 1 0> 0.082 150.6
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.085 138.5
CdS (mp-672) <0 0 1> <1 0 0> 0.089 304.4
Si (mp-149) <1 0 0> <1 1 0> 0.091 150.6
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.091 347.9
KCl (mp-23193) <1 1 0> <1 0 0> 0.097 173.9
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.098 150.6
TbScO3 (mp-31119) <1 0 1> <1 1 1> 0.098 277.9
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.100 226.0
CsI (mp-614603) <1 1 0> <1 0 0> 0.110 87.0
GaN (mp-804) <1 0 0> <1 0 0> 0.115 304.4
LiF (mp-1138) <1 1 0> <1 0 0> 0.124 260.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.126 161.7
Mg (mp-153) <1 1 1> <1 1 0> 0.130 150.6
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.139 150.6
ZnO (mp-2133) <1 1 1> <1 0 0> 0.143 347.9
TiO2 (mp-390) <1 1 0> <1 0 1> 0.146 207.8
Mg (mp-153) <0 0 1> <1 1 0> 0.151 226.0
GaN (mp-804) <1 1 0> <1 0 0> 0.177 87.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.184 347.9
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.187 43.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.193 226.0
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.197 43.5
NdGaO3 (mp-3196) <1 1 1> <1 0 1> 0.203 69.3
C (mp-48) <1 0 0> <1 0 0> 0.219 173.9
Mg (mp-153) <1 0 0> <1 0 0> 0.220 304.4
C (mp-48) <1 1 0> <1 0 0> 0.231 304.4
KCl (mp-23193) <1 1 1> <0 0 1> 0.233 215.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.233 161.7
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.245 215.6
C (mp-66) <1 1 0> <1 0 0> 0.255 347.9
TiO2 (mp-390) <1 0 0> <1 1 1> 0.259 185.3
GdScO3 (mp-5690) <1 0 1> <1 1 1> 0.271 277.9
GaP (mp-2490) <1 1 0> <1 0 0> 0.279 43.5
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.279 301.3
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.281 207.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.311 161.7
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.319 43.5
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.329 43.5
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.335 161.7
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.338 43.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.385 215.6
WS2 (mp-224) <1 0 0> <1 0 1> 0.399 138.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
276 106 61 0 0 -0
106 276 61 0 0 -0
61 61 269 0 0 -0
0 0 0 80 -0 0
0 0 0 -0 80 0
-0 -0 -0 0 0 85
Compliance Tensor Sij (10-12Pa-1)
4.4 -1.5 -0.6 0 0 0
-1.5 4.4 -0.6 0 0 0
-0.6 -0.6 4 0 0 0
0 0 0 12.6 0 0
0 0 0 0 12.6 0
0 0 0 0 0 11.8
Shear Modulus GV
88 GPa
Bulk Modulus KV
142 GPa
Shear Modulus GR
87 GPa
Bulk Modulus KR
141 GPa
Shear Modulus GVRH
88 GPa
Bulk Modulus KVRH
141 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Si Hf_pv
Final Energy/Atom
-9.0021 eV
Corrected Energy
-144.0329 eV
-144.0329 eV = -144.0329 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53042
  • 638909

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)