material

Al3Pt5

ID:

mp-1501

DOI:

10.17188/1190992


Tags: Aluminium platinum (3/5)

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
-0.914 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
14.71 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
Pbam [55]
Hall
-P 2 2ab
Point Group
mmm
Crystal System
orthorhombic

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]
Si (mp-149) <1 1 0> <1 0 1> 0.000 126.9
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.001 126.9
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.002 43.8
AlN (mp-661) <1 0 1> <0 0 1> 0.013 284.7
WS2 (mp-224) <1 0 1> <1 1 1> 0.014 231.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.019 59.6
Si (mp-149) <1 0 0> <1 0 0> 0.022 59.6
ZnO (mp-2133) <1 0 1> <0 0 1> 0.027 197.1
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.031 43.8
Ni (mp-23) <1 1 0> <1 0 1> 0.031 190.4
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.051 48.8
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.054 63.5
Al (mp-134) <1 0 0> <0 1 1> 0.059 48.8
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.065 219.0
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.066 190.4
NaCl (mp-22862) <1 0 0> <0 1 1> 0.066 97.6
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.070 190.4
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.073 175.2
Fe3O4 (mp-19306) <1 0 0> <0 1 1> 0.075 146.5
Ag (mp-124) <1 0 0> <0 1 1> 0.077 292.9
AlN (mp-661) <0 0 1> <0 0 1> 0.078 153.3
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.082 240.9
LiF (mp-1138) <1 1 0> <1 0 1> 0.083 190.4
ZrO2 (mp-2858) <1 1 1> <0 1 0> 0.084 305.4
KCl (mp-23193) <1 0 0> <0 1 1> 0.085 244.1
AlN (mp-661) <1 1 0> <0 0 1> 0.090 109.5
CdS (mp-672) <1 1 1> <0 1 0> 0.093 261.8
AlN (mp-661) <1 1 1> <0 0 1> 0.099 284.7
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.100 63.5
TeO2 (mp-2125) <1 1 0> <0 1 1> 0.100 97.6
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.107 231.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.114 153.3
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.119 109.5
TiO2 (mp-390) <1 0 0> <1 0 0> 0.126 297.8
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.138 109.5
MgO (mp-1265) <1 0 0> <0 1 1> 0.147 146.5
Cu (mp-30) <1 0 0> <1 0 0> 0.148 119.1
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.154 126.9
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.157 43.8
TiO2 (mp-390) <0 0 1> <0 1 1> 0.157 146.5
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.158 63.5
Au (mp-81) <1 0 0> <0 1 1> 0.160 292.9
GaTe (mp-542812) <1 0 0> <1 0 0> 0.164 178.7
Ge (mp-32) <1 1 0> <1 0 1> 0.174 190.4
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.178 153.3
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.188 231.0
CdS (mp-672) <1 1 0> <1 1 0> 0.193 147.7
BN (mp-984) <1 0 1> <0 0 1> 0.197 219.0
GaN (mp-804) <1 0 0> <0 1 1> 0.198 341.7
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.204 262.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
304 132 166 0 0 0
132 278 166 0 0 0
166 166 283 0 0 0
0 0 0 63 0 0
0 0 0 0 84 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
5 -1 -2.4 0 0 0
-1 5.7 -2.8 0 0 0
-2.4 -2.8 6.5 0 0 0
0 0 0 15.9 0 0
0 0 0 0 11.9 0
0 0 0 0 0 24.3
Shear Modulus GV
64 GPa
Bulk Modulus KV
199 GPa
Shear Modulus GR
60 GPa
Bulk Modulus KR
198 GPa
Shear Modulus GVRH
62 GPa
Bulk Modulus KVRH
199 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Al Pt
Final Energy/Atom
-6.1041 eV
Corrected Energy
-97.6663 eV
-97.6663 eV = -97.6663 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 55579
  • 58135

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)