material

AlPt2

ID:

mp-16526

DOI:

10.17188/1191978


Tags: Aluminium platinum (1/2) - 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
-0.862 eV

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

Energy Above Hull / Atom
0.002 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
15.42 g/cm3

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

Decomposes To
AlPt2
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
Pnma [62]
Hall
-P 2ac 2n
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]
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.000 157.6
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.001 157.6
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.004 45.0
TbScO3 (mp-31119) <1 0 1> <0 1 1> 0.004 278.8
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.007 230.0
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.008 230.0
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.010 43.7
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.011 43.7
DyScO3 (mp-31120) <1 0 1> <0 1 1> 0.011 278.8
YVO4 (mp-19133) <1 0 1> <0 1 1> 0.016 278.8
Mg (mp-153) <0 0 1> <0 1 0> 0.020 131.4
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.030 236.4
TeO2 (mp-2125) <1 1 0> <0 1 0> 0.032 98.6
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.036 157.6
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.046 218.3
MgO (mp-1265) <1 1 1> <1 1 0> 0.058 218.6
Mg (mp-153) <1 1 1> <0 0 1> 0.060 90.1
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.061 131.4
WS2 (mp-224) <0 0 1> <0 1 0> 0.062 131.4
KCl (mp-23193) <1 0 0> <1 0 1> 0.080 245.6
GaTe (mp-542812) <0 0 1> <0 0 1> 0.088 225.2
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.088 225.2
WS2 (mp-224) <1 0 1> <0 1 1> 0.091 278.8
GaTe (mp-542812) <1 0 1> <0 1 0> 0.101 98.6
GdScO3 (mp-5690) <1 0 0> <0 1 0> 0.103 230.0
GaP (mp-2490) <1 0 0> <0 0 1> 0.105 90.1
WS2 (mp-224) <1 1 1> <0 0 1> 0.109 157.6
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.112 131.4
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.115 245.6
GdScO3 (mp-5690) <1 0 1> <0 1 1> 0.119 278.8
GaTe (mp-542812) <1 0 0> <0 0 1> 0.119 45.0
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.131 109.3
NaCl (mp-22862) <1 1 0> <0 1 0> 0.139 230.0
C (mp-48) <0 0 1> <1 0 1> 0.145 196.5
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.151 112.6
Fe2O3 (mp-24972) <1 1 0> <1 0 1> 0.154 245.6
CdS (mp-672) <1 1 1> <1 0 0> 0.160 262.0
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.166 174.6
C (mp-48) <1 1 1> <0 1 1> 0.173 239.0
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.182 157.6
AlN (mp-661) <0 0 1> <0 0 1> 0.182 67.6
Mg (mp-153) <1 1 0> <1 0 0> 0.183 87.3
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.184 270.2
LiF (mp-1138) <1 1 0> <0 1 1> 0.189 119.5
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.193 90.1
WS2 (mp-224) <1 1 0> <0 0 1> 0.203 157.6
LiAlO2 (mp-3427) <1 1 0> <0 1 1> 0.208 278.8
Au (mp-81) <1 1 0> <0 1 0> 0.215 98.6
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.220 43.7
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.235 135.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
297 143 163 0 0 0
143 289 174 0 0 0
163 174 297 0 0 0
0 0 0 55 0 0
0 0 0 0 68 0
0 0 0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
5.1 -1.3 -2 0 0 0
-1.3 5.7 -2.6 0 0 0
-2 -2.6 6 0 0 0
0 0 0 18.3 0 0
0 0 0 0 14.7 0
0 0 0 0 0 25.7
Shear Modulus GV
59 GPa
Bulk Modulus KV
205 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
204 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
205 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.37

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
-6.1482 eV
Corrected Energy
-73.7780 eV
-73.7780 eV = -73.7780 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58130

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)