material

HfAlPt

ID:

mp-571619

DOI:

10.17188/1276357


Tags: Hafnium platinum aluminium (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
-1.049 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
12.59 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
P62c [190]
Hall
P 6c 2c
Point Group
6m2
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]
KCl (mp-23193) <1 0 0> <1 0 0> 0.001 204.6
C (mp-66) <1 0 0> <1 0 0> 0.002 51.2
SiC (mp-8062) <1 1 1> <0 0 1> 0.003 133.1
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.004 177.2
SiC (mp-11714) <1 1 0> <1 0 1> 0.004 270.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.008 133.1
BN (mp-984) <0 0 1> <0 0 1> 0.011 310.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.012 133.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.019 255.8
ZnO (mp-2133) <0 0 1> <1 1 0> 0.021 177.2
AlN (mp-661) <0 0 1> <1 1 0> 0.021 177.2
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.024 153.5
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.045 255.8
TiO2 (mp-390) <1 0 0> <1 1 1> 0.074 297.3
C (mp-48) <0 0 1> <0 0 1> 0.097 133.1
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.115 265.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.123 255.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.125 310.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.127 44.4
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.127 221.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.128 255.8
LaF3 (mp-905) <1 0 0> <1 1 0> 0.159 265.8
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.160 153.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.176 255.8
Cu (mp-30) <1 1 0> <0 0 1> 0.179 221.8
LiF (mp-1138) <1 1 0> <0 0 1> 0.187 354.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.227 354.9
GaN (mp-804) <1 0 1> <1 1 0> 0.229 265.8
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.230 221.8
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.240 265.8
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.242 177.2
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.242 221.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.261 310.6
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.264 198.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.269 255.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.282 310.6
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.283 265.8
PbSe (mp-2201) <1 1 0> <0 0 1> 0.299 221.8
BN (mp-984) <1 0 1> <1 1 1> 0.302 99.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.309 204.6
InSb (mp-20012) <1 1 1> <0 0 1> 0.346 310.6
GaSb (mp-1156) <1 1 0> <0 0 1> 0.360 221.8
BN (mp-984) <1 0 0> <1 0 0> 0.361 153.5
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.373 255.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.381 255.8
CdTe (mp-406) <1 1 1> <0 0 1> 0.394 310.6
CdSe (mp-2691) <1 1 0> <0 0 1> 0.418 221.8
Al (mp-134) <1 0 0> <1 0 0> 0.420 255.8
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.435 204.6
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.441 255.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
263 107 131 0 0 0
107 263 131 0 0 0
131 131 210 0 0 0
0 0 0 96 0 0
0 0 0 0 96 0
0 0 0 0 0 78
Compliance Tensor Sij (10-12Pa-1)
5.6 -0.8 -3 0 0 0
-0.8 5.6 -3 0 0 0
-3 -3 8.5 0 0 0
0 0 0 10.4 0 0
0 0 0 0 10.4 0
0 0 0 0 0 12.8
Shear Modulus GV
79 GPa
Bulk Modulus KV
164 GPa
Shear Modulus GR
73 GPa
Bulk Modulus KR
163 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
163 GPa
Elastic Anisotropy
0.42
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Hf_pv Al Pt
Final Energy/Atom
-7.6346 eV
Corrected Energy
-137.4237 eV
-137.4237 eV = -137.4237 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 261008
  • 156267

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)