material

HfSiPt

ID:

mp-10456

DOI:

10.17188/1187134


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

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
-1.110 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
13.66 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 ↑ ↓

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]
C (mp-48) <0 0 1> <1 0 1> 0.012 168.7
CdS (mp-672) <0 0 1> <1 0 0> 0.023 199.9
C (mp-66) <1 1 1> <1 0 0> 0.024 199.9
CdSe (mp-2691) <1 1 1> <1 0 0> 0.029 199.9
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.033 199.9
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.044 199.9
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.047 254.2
GaSb (mp-1156) <1 1 1> <1 0 0> 0.051 199.9
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.054 180.4
C (mp-66) <1 1 0> <0 1 1> 0.056 235.6
InAs (mp-20305) <1 1 1> <1 0 0> 0.058 199.9
BN (mp-984) <1 0 0> <1 1 0> 0.061 58.1
CsI (mp-614603) <1 0 0> <0 0 1> 0.061 309.3
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.065 154.7
GaP (mp-2490) <1 1 1> <0 1 1> 0.069 157.0
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.072 309.3
TePb (mp-19717) <1 0 0> <0 0 1> 0.074 128.9
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.081 266.5
PbSe (mp-2201) <1 1 1> <1 0 0> 0.092 199.9
CaF2 (mp-2741) <1 1 1> <0 1 1> 0.114 157.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.121 128.9
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.130 199.9
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.137 206.2
AlN (mp-661) <1 1 0> <0 1 1> 0.155 274.8
Ni (mp-23) <1 1 1> <1 0 1> 0.156 168.7
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.158 206.2
Si (mp-149) <1 1 1> <0 1 1> 0.164 157.0
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.170 254.2
BN (mp-984) <1 1 1> <0 0 1> 0.171 103.1
GaSe (mp-1943) <1 1 0> <0 0 1> 0.173 232.0
CeO2 (mp-20194) <1 1 1> <0 1 1> 0.174 157.0
SiC (mp-7631) <1 0 0> <1 1 0> 0.175 232.3
C (mp-66) <1 0 0> <1 1 0> 0.182 116.2
Ni (mp-23) <1 1 0> <1 1 1> 0.196 190.6
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.216 232.3
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.223 77.3
C (mp-48) <1 0 1> <0 0 1> 0.229 257.8
MgO (mp-1265) <1 1 0> <0 1 0> 0.239 207.3
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.241 317.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 0 0> 0.248 199.9
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.272 232.0
C (mp-48) <1 1 1> <0 1 0> 0.283 236.9
Cu (mp-30) <1 0 0> <1 1 0> 0.295 116.2
NaCl (mp-22862) <1 1 1> <0 0 1> 0.298 335.1
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.300 232.3
Mg (mp-153) <1 0 1> <0 0 1> 0.303 206.2
GdScO3 (mp-5690) <0 1 1> <0 1 1> 0.311 274.8
MgO (mp-1265) <1 0 0> <1 1 0> 0.311 232.3
LiF (mp-1138) <1 1 0> <0 0 1> 0.315 232.0
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.318 236.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
295 124 141 0 0 0
124 352 131 0 0 0
141 131 292 0 0 0
0 0 0 107 0 0
0 0 0 0 115 0
0 0 0 0 0 106
Compliance Tensor Sij (10-12Pa-1)
4.7 -1 -1.8 0 0 0
-1 3.6 -1.2 0 0 0
-1.8 -1.2 4.8 0 0 0
0 0 0 9.3 0 0
0 0 0 0 8.7 0
0 0 0 0 0 9.4
Shear Modulus GV
102 GPa
Bulk Modulus KV
193 GPa
Shear Modulus GR
100 GPa
Bulk Modulus KR
192 GPa
Shear Modulus GVRH
101 GPa
Bulk Modulus KVRH
192 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na2LiGaAs2 (mp-9722) 0.5869 0.000 4
LiCa2InGe2 (mp-570850) 0.5066 0.000 4
Yb2LiInGe2 (mp-977355) 0.5297 0.000 4
KNa4SnSb3 (mp-6758) 0.5065 0.004 4
Sr2LiInGe2 (mp-571617) 0.5206 0.000 4
ThSe2 (mp-7951) 0.4271 0.000 2
SrH2 (mp-23714) 0.2949 0.000 2
BaH2 (mp-23715) 0.2790 0.000 2
YbH2 (mp-864603) 0.2888 0.000 2
CaH2 (mp-23713) 0.3071 0.000 2
HfSiPd (mp-10457) 0.1455 0.000 3
TaGeRh (mp-972224) 0.1026 0.000 3
TiNiGe (mp-16356) 0.1412 0.000 3
ZrSiPt (mp-972187) 0.0633 0.000 3
TiSiCu (mp-20255) 0.1397 0.000 3
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 Pt
Final Energy/Atom
-8.2555 eV
Corrected Energy
-99.0666 eV
-99.0666 eV = -99.0666 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 239656
  • 638791
  • 90278
Submitted by
User remarks:
  • High pressure experimental phase
  • Hafnium platinum silicide (1/1/1)

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)