material

Hf3Si2

ID:

mp-2105

DOI:

10.17188/1196310


Tags: Hafnium silicon (3/2) Hafnium silicide (3/2)

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
-0.803 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
10.83 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
P4/mbm [127]
Hall
-P 4 2ab
Point Group
4/mmm
Crystal System
tetragonal

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]
CsI (mp-614603) <1 0 0> <0 0 1> 0.000 247.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.003 197.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.009 197.7
Ni (mp-23) <1 1 1> <1 1 0> 0.010 255.5
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.012 247.2
C (mp-48) <0 0 1> <1 1 1> 0.013 184.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.015 247.2
Ni (mp-23) <1 0 0> <0 0 1> 0.017 49.4
Ga2O3 (mp-886) <1 0 1> <1 1 1> 0.023 184.3
Mg (mp-153) <1 1 0> <1 0 0> 0.028 232.3
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.029 109.5
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.041 292.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.041 247.2
GaN (mp-804) <1 0 0> <1 1 0> 0.050 219.0
InP (mp-20351) <1 1 1> <1 0 0> 0.061 309.7
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.068 247.2
PbS (mp-21276) <1 1 1> <1 0 0> 0.078 309.7
C (mp-48) <1 1 1> <1 0 0> 0.090 335.5
Te2W (mp-22693) <0 1 1> <1 0 0> 0.094 232.3
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.103 278.8
Mg (mp-153) <1 0 0> <1 1 0> 0.106 219.0
Mg (mp-153) <1 1 1> <1 1 0> 0.108 182.5
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.114 247.2
KCl (mp-23193) <1 1 0> <1 0 0> 0.128 232.3
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.133 51.6
GaN (mp-804) <1 1 1> <1 1 0> 0.133 182.5
GaN (mp-804) <1 1 0> <1 0 0> 0.134 232.3
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.140 167.3
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.147 109.5
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.167 309.7
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.205 109.5
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.208 223.1
Ag (mp-124) <1 0 0> <1 1 0> 0.215 292.0
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.226 335.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.226 197.7
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.229 247.2
AlN (mp-661) <1 1 0> <1 1 0> 0.241 109.5
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.245 223.1
MoS2 (mp-1434) <1 1 0> <1 0 0> 0.250 232.3
Mg (mp-153) <0 0 1> <1 0 0> 0.255 283.9
WS2 (mp-224) <1 0 0> <1 0 1> 0.269 223.1
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.270 258.1
SiC (mp-11714) <1 0 1> <1 1 0> 0.287 255.5
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.302 232.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.307 283.9
Te2W (mp-22693) <0 0 1> <1 0 0> 0.317 180.7
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.319 307.2
Au (mp-81) <1 0 0> <1 1 0> 0.323 292.0
GaP (mp-2490) <1 0 0> <0 0 1> 0.347 247.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.348 223.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
198 102 102 0 0 0
102 292 61 0 0 0
102 61 292 0 0 0
0 0 0 89 0 0
0 0 0 0 115 0
0 0 0 0 0 115
Compliance Tensor Sij (10-12Pa-1)
7.2 -2.1 -2.1 0 0 0
-2.1 4.2 -0.2 0 0 0
-2.1 -0.2 4.2 0 0 0
0 0 0 11.3 0 0
0 0 0 0 8.7 0
0 0 0 0 0 8.7
Shear Modulus GV
98 GPa
Bulk Modulus KV
146 GPa
Shear Modulus GR
91 GPa
Bulk Modulus KR
144 GPa
Shear Modulus GVRH
95 GPa
Bulk Modulus KVRH
145 GPa
Elastic Anisotropy
0.42
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Si Hf_pv
Final Energy/Atom
-8.9460 eV
Corrected Energy
-89.4599 eV
-89.4599 eV = -89.4599 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53041
  • 638925
  • 638913

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)