material

AlPt3

ID:

mp-607111

DOI:

10.17188/1277538


Tags: Platinum aluminide (3/1) Aluminum platinum (1/3)

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
Non-magnetic
Formation Energy / Atom
-0.693 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
16.76 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
P4/mbm [127]
Hall
-P 4 2ab
Point Group
4/mmm
Crystal System
tetragonal

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]
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.001 30.4
GaP (mp-2490) <1 0 0> <0 0 1> 0.006 30.4
InAs (mp-20305) <1 0 0> <0 0 1> 0.037 152.0
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.041 220.1
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.044 220.1
GaN (mp-804) <1 1 1> <1 0 1> 0.045 214.0
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.050 60.8
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.050 44.0
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.052 160.5
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.053 152.0
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.064 44.0
SrTiO3 (mp-4651) <1 1 1> <1 1 1> 0.085 69.3
CsI (mp-614603) <1 1 1> <1 0 1> 0.103 107.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.106 152.0
CdS (mp-672) <0 0 1> <1 0 1> 0.113 107.0
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.114 160.5
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.123 53.5
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.126 107.0
Mg (mp-153) <1 1 1> <1 0 1> 0.128 214.0
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.131 352.2
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.132 44.0
GaN (mp-804) <0 0 1> <1 0 1> 0.134 53.5
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.140 107.0
WS2 (mp-224) <1 0 1> <1 0 1> 0.141 321.0
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.145 152.0
Mg (mp-153) <0 0 1> <0 0 1> 0.153 212.7
Ni (mp-23) <1 0 0> <0 0 1> 0.168 60.8
SiC (mp-11714) <0 0 1> <1 0 1> 0.171 107.0
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.172 267.5
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.174 44.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.175 243.1
SiC (mp-7631) <0 0 1> <1 0 1> 0.182 107.0
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.183 249.0
BN (mp-984) <1 0 1> <1 0 0> 0.198 264.1
C (mp-48) <1 1 0> <0 0 1> 0.215 303.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.216 91.2
WS2 (mp-224) <0 0 1> <1 0 1> 0.242 53.5
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.244 53.5
CsI (mp-614603) <1 1 0> <1 0 0> 0.248 88.0
GaN (mp-804) <1 1 0> <1 0 0> 0.253 88.0
GaN (mp-804) <1 0 0> <1 1 0> 0.257 249.0
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.260 352.2
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.267 53.5
Mg (mp-153) <1 1 0> <1 0 0> 0.272 88.0
Si (mp-149) <1 0 0> <0 0 1> 0.284 30.4
CdSe (mp-2691) <1 0 0> <0 0 1> 0.285 152.0
CsI (mp-614603) <1 0 0> <0 0 1> 0.290 60.8
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.295 277.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.300 30.4
CdS (mp-672) <1 0 1> <0 0 1> 0.306 364.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Al Pt
Final Energy/Atom
-6.1709 eV
Corrected Energy
-98.7341 eV
-98.7341 eV = -98.7341 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 609153
  • 107439

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)