material

Al3Pt2

ID:

mp-10905

DOI:

10.17188/1187448


Tags: Aluminium platinum (3/2) Platinum aluminide (2/3)

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
Unknown
Formation Energy / Atom
-0.998 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
9.60 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.007 192.2
PbS (mp-21276) <1 1 1> <0 0 1> 0.008 62.2
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.010 222.0
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.010 155.4
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.013 81.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.014 202.3
Mg (mp-153) <1 0 0> <1 0 0> 0.015 66.6
MgO (mp-1265) <1 0 0> <1 0 1> 0.017 54.2
Al (mp-134) <1 0 0> <1 0 1> 0.020 81.3
PbS (mp-21276) <1 0 0> <1 0 1> 0.020 108.4
Mg (mp-153) <1 0 1> <0 0 1> 0.022 264.5
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.030 311.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.032 76.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.037 202.3
KCl (mp-23193) <1 1 0> <1 1 0> 0.037 115.3
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.039 66.6
KCl (mp-23193) <1 0 0> <1 0 1> 0.042 81.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.043 111.0
GaN (mp-804) <0 0 1> <0 0 1> 0.051 62.2
Cu (mp-30) <1 1 1> <0 0 1> 0.055 202.3
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.060 216.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.062 62.2
Te2W (mp-22693) <1 0 1> <1 0 0> 0.063 199.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.063 62.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.063 202.3
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.064 295.6
PbS (mp-21276) <1 1 0> <1 1 0> 0.066 153.8
GaN (mp-804) <1 0 1> <1 0 0> 0.067 133.2
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.089 216.9
C (mp-48) <1 1 0> <1 0 0> 0.090 66.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.097 295.6
LiF (mp-1138) <1 1 0> <1 1 1> 0.103 165.9
AlN (mp-661) <1 0 1> <1 1 1> 0.105 124.4
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.116 108.9
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.137 124.4
InP (mp-20351) <1 1 1> <0 0 1> 0.140 62.2
Mg (mp-153) <0 0 1> <0 0 1> 0.143 62.2
LaF3 (mp-905) <1 1 0> <0 0 1> 0.166 93.4
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.168 311.2
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.170 177.6
CdS (mp-672) <1 1 1> <0 0 1> 0.176 264.5
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.176 325.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.177 202.3
C (mp-48) <1 1 1> <1 0 0> 0.178 66.6
GaN (mp-804) <1 0 0> <1 0 0> 0.178 66.6
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.181 162.6
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.183 266.4
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.186 207.4
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.195 189.8
CdS (mp-672) <0 0 1> <0 0 1> 0.203 15.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
242 108 101 9 0 0
108 242 101 -9 -0 0
101 101 280 -0 -0 0
9 -9 -0 77 0 -0
0 -0 -0 0 77 9
0 0 0 -0 9 67
Compliance Tensor Sij (10-12Pa-1)
5.6 -2 -1.3 -0.9 0 0
-2 5.6 -1.3 0.9 0 0
-1.3 -1.3 4.5 0 0 0
-0.9 0.9 0 13.2 0 0
0 0 0 0 13.2 -1.8
0 0 0 0 -1.8 15.2
Shear Modulus GV
75 GPa
Bulk Modulus KV
154 GPa
Shear Modulus GR
73 GPa
Bulk Modulus KR
153 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
153 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: Al Pt
Final Energy/Atom
-5.6685 eV
Corrected Energy
-28.3425 eV
-28.3425 eV = -28.3425 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58133
  • 602213

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)