material

Hf2Si

ID:

mp-9938

DOI:

10.17188/1316999


Tags: High pressure experimental phase Hafnium silicide (2/1)

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
Non-magnetic
Formation Energy / Atom
-0.743 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
11.37 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
I4/mcm [140]
Hall
-I 4 2c
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
Ag (mp-124) <1 0 0> <0 0 1> 0.000 86.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.000 43.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.000 136.8
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.004 145.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.005 216.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.005 173.0
TePb (mp-19717) <1 0 0> <0 0 1> 0.011 43.3
CdSe (mp-2691) <1 0 0> <0 0 1> 0.015 346.1
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.027 346.1
Au (mp-81) <1 0 0> <0 0 1> 0.032 86.5
GaSb (mp-1156) <1 0 0> <0 0 1> 0.035 346.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.039 346.1
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.048 171.0
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.050 307.8
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.050 216.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.052 193.5
PbSe (mp-2201) <1 0 0> <0 0 1> 0.071 346.1
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.073 194.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.075 136.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.076 136.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.081 239.4
SiC (mp-11714) <1 1 1> <1 0 0> 0.085 273.6
GaN (mp-804) <1 1 0> <1 1 0> 0.085 145.1
Al2O3 (mp-1143) <1 1 0> <1 0 1> 0.123 110.3
InP (mp-20351) <1 1 1> <1 0 0> 0.134 307.8
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.135 129.8
Ni (mp-23) <1 0 0> <1 1 1> 0.137 194.7
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.143 307.8
CdS (mp-672) <0 0 1> <1 0 0> 0.148 307.8
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.167 102.6
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.180 48.4
BN (mp-984) <1 0 0> <1 1 1> 0.181 194.7
Mg (mp-153) <1 1 1> <1 0 1> 0.184 330.9
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.194 307.8
WS2 (mp-224) <0 0 1> <1 1 1> 0.199 194.7
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.200 194.7
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.217 259.6
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.241 307.8
Mg (mp-153) <0 0 1> <1 1 1> 0.247 194.7
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.250 102.6
Mg (mp-153) <1 1 0> <1 1 0> 0.252 145.1
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.253 194.7
CdTe (mp-406) <1 0 0> <0 0 1> 0.255 43.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.257 307.8
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.263 171.0
LaF3 (mp-905) <1 0 0> <0 0 1> 0.281 216.3
InSb (mp-20012) <1 0 0> <0 0 1> 0.298 43.3
Cu (mp-30) <1 0 0> <0 0 1> 0.305 173.0
GaTe (mp-542812) <0 0 1> <1 0 0> 0.328 307.8
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.328 273.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
269 78 78 0 0 0
78 258 87 0 0 0
78 87 258 0 0 0
0 0 0 88 0 0
0 0 0 0 117 0
0 0 0 0 0 117
Compliance Tensor Sij (10-12Pa-1)
4.3 -1 -1 0 0 0
-1 4.6 -1.3 0 0 0
-1 -1.3 4.6 0 0 0
0 0 0 11.4 0 0
0 0 0 0 8.5 0
0 0 0 0 0 8.5
Shear Modulus GV
101 GPa
Bulk Modulus KV
141 GPa
Shear Modulus GR
99 GPa
Bulk Modulus KR
141 GPa
Shear Modulus GVRH
100 GPa
Bulk Modulus KVRH
141 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nb4CoP (mp-21447) 0.2839 0.043 3
Nb4SiNi (mp-22396) 0.1687 0.009 3
Ta4FeP (mp-22444) 0.3815 0.039 3
Nb4CoSi (mp-10003) 0.3192 0.019 3
Zr4CuP (mp-581733) 0.2549 0.058 3
Ta2Ni (mp-1867) 0.0954 0.000 2
Th2Ga (mp-568411) 0.0866 0.000 2
Al2Cu (mp-998) 0.0250 0.021 2
Hf2Ge (mp-9939) 0.0953 0.000 2
Zr2Si (mp-1278) 0.1063 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Si Hf_pv
Final Energy/Atom
-9.1879 eV
Corrected Energy
-55.1271 eV
-55.1271 eV = -55.1271 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 638912
  • 42523
Submitted by
User remarks:
  • High pressure experimental phase
  • Hafnium silicide (2/1)

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)