material

AlPt2

ID:

mp-16960

DOI:

10.17188/1192254


Tags: Aluminium platinum (1/2) - .r phase

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
-0.865 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
15.39 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
Pmma [51]
Hall
-P 2a 2a
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]
GaP (mp-2490) <1 0 0> <1 0 0> 0.002 90.9
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.003 109.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.011 272.7
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.017 218.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.019 90.9
Mg (mp-153) <1 1 0> <0 0 1> 0.041 87.3
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.050 240.0
C (mp-48) <1 0 1> <0 1 0> 0.072 261.3
Te2Mo (mp-602) <1 0 0> <0 1 1> 0.096 275.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.100 181.8
CsI (mp-614603) <1 1 0> <0 0 1> 0.100 87.3
DyScO3 (mp-31120) <1 0 0> <0 1 1> 0.104 137.7
TbScO3 (mp-31119) <1 0 0> <0 1 1> 0.109 137.7
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.113 305.5
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.118 43.6
Ag (mp-124) <1 1 0> <0 1 0> 0.118 196.0
KCl (mp-23193) <1 1 0> <0 0 1> 0.128 174.6
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.134 109.1
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.139 327.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.140 272.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.141 90.9
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.141 43.6
Au (mp-81) <1 1 0> <0 1 0> 0.147 196.0
GaN (mp-804) <1 1 0> <0 0 1> 0.148 87.3
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.151 43.6
GaN (mp-804) <1 0 0> <0 0 1> 0.165 152.7
Si (mp-149) <1 0 0> <1 0 0> 0.186 90.9
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.192 327.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.199 90.9
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 0.216 68.9
GdScO3 (mp-5690) <1 0 0> <0 1 1> 0.228 137.7
ZnO (mp-2133) <1 0 1> <0 1 0> 0.235 196.0
Ag (mp-124) <1 0 0> <1 0 0> 0.257 272.7
ZnO (mp-2133) <1 1 1> <0 0 1> 0.269 218.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.271 196.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.272 196.4
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.286 109.1
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.295 43.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.296 349.1
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.300 43.6
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.303 109.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.323 349.1
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.338 280.5
SiC (mp-7631) <1 0 1> <0 0 1> 0.341 283.7
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.355 272.7
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.358 240.0
AlN (mp-661) <1 1 0> <0 0 1> 0.360 109.1
C (mp-66) <1 1 0> <0 1 0> 0.364 196.0
C (mp-66) <1 0 0> <0 0 1> 0.365 283.7
Au (mp-81) <1 0 0> <1 0 1> 0.369 280.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
336 126 159 0 0 0
126 324 161 0 0 0
159 161 306 0 0 0
0 0 0 102 0 0
0 0 0 0 102 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
4.1 -0.7 -1.7 0 0 0
-0.7 4.3 -1.9 0 0 0
-1.7 -1.9 5.2 0 0 0
0 0 0 9.8 0 0
0 0 0 0 9.8 0
0 0 0 0 0 16.9
Shear Modulus GV
87 GPa
Bulk Modulus KV
207 GPa
Shear Modulus GR
83 GPa
Bulk Modulus KR
206 GPa
Shear Modulus GVRH
85 GPa
Bulk Modulus KVRH
206 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Al Pt
Final Energy/Atom
-6.1506 eV
Corrected Energy
-147.6135 eV
-147.6135 eV = -147.6135 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 459

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)