material

AlPt3

ID:

mp-188

DOI:

10.17188/1178782


Tags: Aluminum platinum (1/3) Aluminium platinum (1/3) Platinum aluminium (3/1)

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
-0.686 eV

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

Energy Above Hull / Atom
0.007 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
16.83 g/cm3

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

Decomposes To
AlPt3
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]
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.000 80.0
Ag (mp-124) <1 0 0> <1 0 0> 0.000 138.6
Ag (mp-124) <1 1 0> <1 1 0> 0.000 196.0
Ni (mp-23) <1 0 0> <1 0 0> 0.001 61.6
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.003 106.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.009 77.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.010 61.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.010 87.1
CsI (mp-614603) <1 1 1> <1 1 1> 0.011 106.7
PbS (mp-21276) <1 1 1> <1 1 1> 0.012 186.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.013 77.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.018 174.2
Au (mp-81) <1 0 0> <1 0 0> 0.024 138.6
Au (mp-81) <1 1 0> <1 1 0> 0.025 196.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.027 77.0
CdS (mp-672) <0 0 1> <1 1 1> 0.039 106.7
GaN (mp-804) <1 1 0> <1 1 0> 0.040 87.1
C (mp-48) <1 0 0> <1 1 0> 0.045 174.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.045 77.0
Mg (mp-153) <1 1 0> <1 1 0> 0.047 87.1
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.049 138.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.053 30.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.062 61.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.062 77.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.063 77.0
GaN (mp-804) <0 0 1> <1 1 1> 0.075 26.7
WS2 (mp-224) <0 0 1> <1 1 1> 0.082 26.7
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.083 26.7
GaN (mp-804) <1 0 0> <1 1 0> 0.108 152.4
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.116 53.3
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.122 277.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.132 106.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.147 61.6
SiC (mp-7631) <0 0 1> <1 1 1> 0.147 106.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.149 43.5
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.166 230.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.166 30.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.172 43.5
Mg (mp-153) <1 1 1> <1 1 1> 0.174 213.3
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.179 43.5
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.180 152.4
SiC (mp-11714) <1 0 0> <1 1 0> 0.184 283.1
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.185 217.7
InP (mp-20351) <1 1 1> <1 1 1> 0.187 186.7
Mg (mp-153) <0 0 1> <1 1 1> 0.191 26.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.197 138.6
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.208 53.3
Mg (mp-153) <1 0 0> <1 1 0> 0.210 152.4
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.225 239.5
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.242 130.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
319 178 178 0 0 0
178 319 178 0 0 0
178 178 319 0 0 0
0 0 0 108 0 0
0 0 0 0 108 0
0 0 0 0 0 108
Compliance Tensor Sij (10-12Pa-1)
5.2 -1.9 -1.9 0 0 0
-1.9 5.2 -1.9 0 0 0
-1.9 -1.9 5.2 0 0 0
0 0 0 9.2 0 0
0 0 0 0 9.2 0
0 0 0 0 0 9.2
Shear Modulus GV
93 GPa
Bulk Modulus KV
225 GPa
Shear Modulus GR
89 GPa
Bulk Modulus KR
225 GPa
Shear Modulus GVRH
91 GPa
Bulk Modulus KVRH
225 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Al Pt
Final Energy/Atom
-6.1638 eV
Corrected Energy
-24.6553 eV
-24.6553 eV = -24.6553 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58131
  • 609128
  • 109235
  • 107869

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)