material

Al2Pt

ID:

mp-1502

DOI:

10.17188/1190997


Tags: Aluminium platinum (2/1)

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
-0.895 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
7.87 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
Fm3m [225]
Hall
-F 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]
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.000 150.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.000 183.7
CdS (mp-672) <0 0 1> <1 1 1> 0.001 61.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.004 282.8
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.006 176.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.009 318.2
Mg (mp-153) <0 0 1> <1 1 1> 0.010 61.2
InP (mp-20351) <1 0 0> <1 0 0> 0.010 35.4
InP (mp-20351) <1 1 0> <1 1 0> 0.011 50.0
InP (mp-20351) <1 1 1> <1 1 1> 0.011 61.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.014 176.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.022 300.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.023 176.8
Ni (mp-23) <1 0 0> <1 0 0> 0.024 318.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.027 247.5
AlN (mp-661) <1 0 1> <1 1 0> 0.028 250.0
C (mp-66) <1 1 0> <1 1 0> 0.028 200.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.029 61.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.036 318.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.041 318.2
AlN (mp-661) <1 1 1> <1 1 0> 0.046 200.0
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.049 61.2
WS2 (mp-224) <0 0 1> <1 1 1> 0.050 61.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.056 183.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.057 183.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.058 318.2
ZnO (mp-2133) <1 0 0> <1 1 0> 0.067 350.0
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.068 183.7
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.070 176.8
LaF3 (mp-905) <0 0 1> <1 1 1> 0.074 183.7
AlN (mp-661) <1 1 0> <1 1 0> 0.080 300.0
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.081 200.0
GaN (mp-804) <1 0 1> <1 0 0> 0.085 212.1
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.090 306.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.100 282.8
GaN (mp-804) <0 0 1> <1 1 1> 0.121 244.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.138 282.8
Cu (mp-30) <1 1 0> <1 1 0> 0.141 150.0
Ni (mp-23) <1 1 0> <1 1 0> 0.146 300.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.168 176.8
MgO (mp-1265) <1 1 1> <1 0 0> 0.179 247.5
Au (mp-81) <1 0 0> <1 0 0> 0.185 35.4
Au (mp-81) <1 1 0> <1 1 0> 0.190 50.0
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.196 212.1
ZnO (mp-2133) <1 1 1> <1 0 0> 0.198 282.8
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.248 247.5
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.250 350.0
GaTe (mp-542812) <0 0 1> <1 1 0> 0.285 150.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.285 141.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.287 35.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
170 108 108 0 0 0
108 170 108 0 0 0
108 108 170 0 0 0
0 0 0 44 0 0
0 0 0 0 44 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
11.5 -4.5 -4.5 0 0 0
-4.5 11.5 -4.5 0 0 0
-4.5 -4.5 11.5 0 0 0
0 0 0 22.5 0 0
0 0 0 0 22.5 0
0 0 0 0 0 22.5
Shear Modulus GV
39 GPa
Bulk Modulus KV
129 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
129 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
129 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al Pt
Final Energy/Atom
-5.4121 eV
Corrected Energy
-16.2364 eV
-16.2364 eV = -16.2364 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 609136
  • 609121
  • 609154
  • 609144
  • 58132

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)