material

AlPt

ID:

mp-10903

DOI:

10.17188/1187446

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

Tags: Aluminium platinum (1/1) - HT

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
-0.945 eV

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

Energy Above Hull / Atom
0.103 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
12.48 g/cm3

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

Decomposes To
AlPt
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]
InAs (mp-20305) <1 0 0> <1 0 0> 0.000 38.2
InAs (mp-20305) <1 1 0> <1 1 0> 0.000 54.1
InAs (mp-20305) <1 1 1> <1 1 1> 0.000 66.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.000 38.2
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.000 54.1
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.000 66.2
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.002 66.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.004 124.2
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.004 115.9
TePb (mp-19717) <1 0 0> <1 0 0> 0.005 86.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.006 124.2
TePb (mp-19717) <1 1 0> <1 1 0> 0.006 121.6
C (mp-66) <1 1 0> <1 1 0> 0.007 54.1
C (mp-66) <1 1 1> <1 1 1> 0.007 66.2
CaCO3 (mp-3953) <1 1 1> <1 0 0> 0.007 152.9
LiF (mp-1138) <1 1 1> <1 1 1> 0.009 115.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.010 19.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.011 27.0
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.012 95.6
SiC (mp-7631) <1 1 0> <1 1 0> 0.013 81.1
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.016 38.2
GaN (mp-804) <0 0 1> <1 1 1> 0.025 115.9
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.025 256.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.027 256.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.029 124.2
Ag (mp-124) <1 0 0> <1 0 0> 0.033 86.0
BN (mp-984) <1 0 1> <1 1 1> 0.034 182.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.034 86.0
BN (mp-984) <1 1 1> <1 1 0> 0.043 67.6
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.045 267.6
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.046 264.9
Au (mp-81) <1 1 0> <1 1 0> 0.046 148.7
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.049 54.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.050 124.2
SiC (mp-11714) <1 0 0> <1 1 0> 0.055 94.6
SiC (mp-7631) <0 0 1> <1 0 0> 0.059 66.9
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.060 277.2
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.062 256.8
SiC (mp-11714) <0 0 1> <1 0 0> 0.067 66.9
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.068 310.9
MoSe2 (mp-1634) <1 0 1> <1 1 1> 0.068 314.5
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.071 162.2
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.072 148.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.073 198.7
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.079 229.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.080 38.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.084 121.6
BN (mp-984) <0 0 1> <1 1 1> 0.085 16.6
SiC (mp-7631) <1 0 1> <1 1 0> 0.087 94.6
CdSe (mp-2691) <1 1 0> <1 1 0> 0.088 54.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
195 181 181 -0 0 0
181 195 181 0 -0 -0
181 181 195 0 0 -0
-0 0 0 78 0 0
0 -0 0 0 78 0
0 -0 -0 0 0 78
Compliance Tensor Sij (10-12Pa-1)
48.6 -23.4 -23.4 0 0 0
-23.4 48.6 -23.4 0 0 0
-23.4 -23.4 48.6 0 0 0
0 0 0 12.9 0 0
0 0 0 0 12.9 0
0 0 0 0 0 12.9
Shear Modulus GV
49 GPa
Bulk Modulus KV
185 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
185 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
185 GPa
Elastic Anisotropy
11.15
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: Al Pt
Final Energy/Atom
-5.8464 eV
Corrected Energy
-11.6927 eV
-11.6927 eV = -11.6927 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58128

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)