material

Ag3Pt

ID:

mp-12065

DOI:

10.17188/1188546


Tags: Silver platinum (3/1)

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
0.014 eV

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

Energy Above Hull / Atom
0.014 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
12.46 g/cm3

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

Decomposes To
Pt + Ag
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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> 0.000 151.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.000 262.0
BN (mp-984) <0 0 1> <1 1 1> 0.000 87.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.002 134.7
GaN (mp-804) <0 0 1> <1 1 1> 0.003 116.7
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.005 87.5
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.007 336.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.009 151.6
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.012 214.4
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.015 204.2
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.033 303.2
C (mp-48) <0 0 1> <1 1 1> 0.035 204.2
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.035 95.3
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.037 87.5
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.038 262.0
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.038 309.7
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.042 320.0
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.045 95.3
InAs (mp-20305) <1 0 0> <1 0 0> 0.047 151.6
GaTe (mp-542812) <1 0 0> <1 0 0> 0.048 134.7
InAs (mp-20305) <1 1 0> <1 1 0> 0.050 214.4
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.051 262.0
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.051 151.6
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.055 166.7
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.056 67.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.057 303.2
GaTe (mp-542812) <0 0 1> <1 0 0> 0.059 151.6
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.060 95.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.060 151.6
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.061 116.7
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.064 166.7
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.064 214.4
SiC (mp-7631) <0 0 1> <1 1 0> 0.067 166.7
GaSe (mp-1943) <0 0 1> <1 1 1> 0.067 87.5
TeO2 (mp-2125) <1 0 1> <1 1 1> 0.067 233.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.068 16.8
SiC (mp-11714) <0 0 1> <1 1 0> 0.070 166.7
ZnO (mp-2133) <1 1 1> <1 0 0> 0.070 252.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.073 23.8
Mg (mp-153) <1 1 1> <1 0 0> 0.074 269.5
LiF (mp-1138) <1 1 1> <1 1 1> 0.074 29.2
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.077 238.2
BN (mp-984) <1 1 1> <1 1 0> 0.079 238.2
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.080 87.5
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.086 219.0
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.089 309.7
C (mp-66) <1 1 0> <1 1 0> 0.097 71.5
C (mp-66) <1 1 1> <1 1 1> 0.099 87.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.102 151.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.109 214.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
144 108 108 0 0 0
108 144 108 0 0 0
108 108 144 0 0 0
0 0 0 53 0 0
0 0 0 0 53 0
0 0 0 0 0 53
Compliance Tensor Sij (10-12Pa-1)
19.6 -8.4 -8.4 0 0 0
-8.4 19.6 -8.4 0 0 0
-8.4 -8.4 19.6 0 0 0
0 0 0 19 0 0
0 0 0 0 19 0
0 0 0 0 0 19
Shear Modulus GV
39 GPa
Bulk Modulus KV
120 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
120 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
120 GPa
Elastic Anisotropy
1.54
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ag Pt
Final Energy/Atom
-3.6232 eV
Corrected Energy
-14.4929 eV
-14.4929 eV = -14.4929 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 605689
  • 180882
  • 180883

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)