material

HfPt

ID:

mp-11455

DOI:

10.17188/1187847

Warnings: [?]
  1. Structure is highly unstable (calculated energy above hull > 100 meV).

Tags: Hafnium platinum (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
Unknown
Formation Energy / Atom
-0.975 eV

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

Energy Above Hull / Atom
0.181 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
16.80 g/cm3

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

Decomposes To
HfPt
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
PbS (mp-21276) <1 0 0> <1 0 0> 0.000 144.1
PbS (mp-21276) <1 1 1> <1 1 1> 0.000 249.7
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.000 76.8
Ge (mp-32) <1 1 0> <1 1 0> 0.003 47.0
Ge (mp-32) <1 1 1> <1 1 1> 0.003 57.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.008 47.0
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.014 94.1
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.015 250.9
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.015 141.1
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.027 141.1
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.030 99.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.037 55.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.040 47.0
GaAs (mp-2534) <1 1 1> <1 1 1> 0.041 57.6
KCl (mp-23193) <1 1 0> <1 1 0> 0.042 172.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.045 22.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.047 277.2
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.048 155.2
SiC (mp-11714) <0 0 1> <1 1 1> 0.062 57.6
BN (mp-984) <0 0 1> <1 1 0> 0.068 109.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.068 44.3
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 0.069 125.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.071 62.7
SiC (mp-7631) <0 0 1> <1 1 1> 0.072 57.6
InSb (mp-20012) <1 1 1> <1 1 1> 0.072 76.8
LiF (mp-1138) <1 1 1> <1 0 0> 0.074 232.8
Mg (mp-153) <1 1 0> <1 1 0> 0.081 172.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.085 47.0
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.086 57.6
LiF (mp-1138) <1 0 0> <1 1 1> 0.089 134.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.092 44.3
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.092 268.9
Te2W (mp-22693) <0 1 0> <1 0 0> 0.094 321.5
CdTe (mp-406) <1 1 0> <1 1 0> 0.095 62.7
CdTe (mp-406) <1 1 1> <1 1 1> 0.096 76.8
TiO2 (mp-390) <1 0 1> <1 1 0> 0.101 360.6
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.101 266.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.103 55.4
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.106 76.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.106 177.4
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.114 109.8
GaSe (mp-1943) <0 0 1> <1 1 0> 0.118 62.7
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.119 144.1
InP (mp-20351) <1 1 0> <1 1 0> 0.128 297.9
Te2W (mp-22693) <0 1 1> <1 0 0> 0.137 232.8
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.138 78.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.139 125.4
C (mp-48) <0 0 1> <1 0 0> 0.147 110.9
Si (mp-149) <1 1 0> <1 1 0> 0.151 125.4
SiC (mp-8062) <1 1 1> <1 1 1> 0.152 134.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
208 173 173 0 0 0
173 208 173 0 0 0
173 173 208 0 0 0
0 0 0 47 0 0
0 0 0 0 47 0
0 0 0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
19.9 -9.1 -9.1 0 0 0
-9.1 19.9 -9.1 0 0 0
-9.1 -9.1 19.9 0 0 0
0 0 0 21.4 0 0
0 0 0 0 21.4 0
0 0 0 0 0 21.4
Shear Modulus GV
35 GPa
Bulk Modulus KV
185 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
185 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
185 GPa
Elastic Anisotropy
1.30
Poisson's Ratio
0.42

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Hf_pv Pt
Final Energy/Atom
-8.9790 eV
Corrected Energy
-17.9580 eV
-17.9580 eV = -17.9580 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104257

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)