material

AlPt

ID:

mp-10904

DOI:

10.17188/1187447


Tags: Platinum aluminide (1/1) Aluminium 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
-1.048 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
12.40 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
P213 [198]
Hall
P 2ac 2ab 3
Point Group
23
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]
WS2 (mp-224) <0 0 1> <1 1 1> 0.000 167.5
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.000 167.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.000 193.5
MgO (mp-1265) <1 1 1> <1 1 1> 0.001 125.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.001 102.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.005 193.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.005 193.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.009 120.9
Mg (mp-153) <1 1 1> <1 0 0> 0.010 120.9
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.014 125.6
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.014 102.6
C (mp-48) <1 0 1> <1 1 0> 0.015 239.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.015 217.6
Cu (mp-30) <1 1 1> <1 1 1> 0.019 293.2
Mg (mp-153) <0 0 1> <1 1 1> 0.019 167.5
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.021 125.6
NaCl (mp-22862) <1 1 1> <1 1 1> 0.022 167.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.022 136.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.030 217.6
PbS (mp-21276) <1 1 0> <1 1 0> 0.040 102.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.043 120.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.044 193.5
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.044 217.6
AlN (mp-661) <1 0 1> <1 0 0> 0.047 266.0
C (mp-48) <0 0 1> <1 0 0> 0.049 169.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.060 68.4
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.064 125.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.065 125.6
Cu (mp-30) <1 1 0> <1 1 0> 0.069 205.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.071 96.7
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.073 273.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.075 273.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.087 217.6
CdTe (mp-406) <1 0 0> <1 0 0> 0.090 217.6
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.093 193.5
Ni (mp-23) <1 1 1> <1 0 0> 0.093 169.3
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.102 335.1
Si (mp-149) <1 0 0> <1 0 0> 0.109 120.9
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.113 314.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.115 217.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.119 120.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.125 193.5
BN (mp-984) <0 0 1> <1 1 1> 0.128 167.5
CdS (mp-672) <1 0 1> <1 0 0> 0.128 362.7
Al (mp-134) <1 1 0> <1 1 0> 0.137 68.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.146 120.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.150 193.5
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.160 167.5
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.162 362.7
ZnO (mp-2133) <1 0 0> <1 0 0> 0.168 314.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
289 132 132 0 0 0
132 289 132 0 0 0
132 132 289 0 0 0
0 0 0 71 0 0
0 0 0 0 71 0
0 0 0 0 0 71
Compliance Tensor Sij (10-12Pa-1)
4.9 -1.5 -1.5 0 0 0
-1.5 4.9 -1.5 0 0 0
-1.5 -1.5 4.9 0 0 0
0 0 0 14.2 0 0
0 0 0 0 14.2 0
0 0 0 0 0 14.2
Shear Modulus GV
74 GPa
Bulk Modulus KV
184 GPa
Shear Modulus GR
73 GPa
Bulk Modulus KR
184 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
184 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: Al Pt
Final Energy/Atom
-5.9495 eV
Corrected Energy
-47.5959 eV
-47.5959 eV = -47.5959 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58129
  • 609146
  • 609140

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)