material

Pt

ID:

mp-126

DOI:

10.17188/1189002


Tags: Platinum Platinum - fcc Platinum (H-loaded)

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
0.000 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
20.60 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
Fm3m [225]
Hall
-F 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]
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.003 79.1
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.008 158.1
InP (mp-20351) <1 0 0> <1 0 0> 0.010 142.3
InP (mp-20351) <1 1 0> <1 1 0> 0.010 201.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.011 63.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.016 268.9
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.039 246.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.039 63.3
AlN (mp-661) <0 0 1> <1 1 1> 0.043 109.6
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.049 67.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.052 189.8
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.055 328.7
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.056 191.7
CdS (mp-672) <1 0 0> <1 1 0> 0.062 201.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.076 246.0
Te2W (mp-22693) <0 1 0> <1 1 0> 0.112 268.4
CdS (mp-672) <1 1 0> <1 1 0> 0.115 201.3
C (mp-66) <1 0 0> <1 0 0> 0.124 63.3
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.128 268.4
C (mp-48) <0 0 1> <1 1 1> 0.142 109.6
Cu (mp-30) <1 1 0> <1 1 0> 0.149 201.3
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.150 253.0
ZnO (mp-2133) <1 0 0> <1 1 0> 0.168 156.6
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.182 357.8
TiO2 (mp-390) <1 0 1> <1 1 0> 0.184 357.8
BN (mp-984) <1 0 1> <1 1 0> 0.187 178.9
C (mp-66) <1 1 0> <1 1 0> 0.201 201.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.202 15.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.205 142.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.211 201.3
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.235 158.1
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.238 201.3
BN (mp-984) <1 1 0> <1 0 0> 0.240 332.1
GaP (mp-2490) <1 1 1> <1 0 0> 0.245 158.1
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.255 284.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.264 63.3
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.285 44.7
WS2 (mp-224) <1 1 0> <1 1 0> 0.287 156.6
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.288 134.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.291 89.5
GaAs (mp-2534) <1 1 1> <1 0 0> 0.293 284.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.314 63.3
TiO2 (mp-390) <1 0 0> <1 1 1> 0.315 109.6
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.321 54.8
SiC (mp-7631) <0 0 1> <1 1 1> 0.325 109.6
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.329 44.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.342 205.6
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.344 164.4
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.345 111.8
SiC (mp-11714) <0 0 1> <1 1 1> 0.348 109.6
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(111) 1.48, 0.09 0.32
(332) 1.56, 0.10 0.08
(322) 1.59, 0.10 0.23
(221) 1.60, 0.10 0.18
(110) * 1.68, 0.10 0.05
(331) 1.71, 0.11 0.00
(211) 1.76, 0.11 0.00
(321) 1.77, 0.11 0.00
(311) 1.79, 0.11 0.08
(100) 1.84, 0.11 0.06
(310) 1.88, 0.12 0.00
(210) 1.89, 0.12 0.00
(320) 1.89, 0.12 0.00

* indicates reconstructed surface.

Average (area-fraction-weighted) surface energy:
     γ = 1.59, 0.10

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
287 222 222 0 0 0
222 287 222 0 0 0
222 222 287 0 0 0
0 0 0 65 0 0
0 0 0 0 65 0
0 0 0 0 0 65
Compliance Tensor Sij (10-12Pa-1)
10.8 -4.7 -4.7 0 0 0
-4.7 10.8 -4.7 0 0 0
-4.7 -4.7 10.8 0 0 0
0 0 0 15.5 0 0
0 0 0 0 15.5 0
0 0 0 0 0 15.5
Shear Modulus GV
52 GPa
Bulk Modulus KV
244 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
244 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
244 GPa
Elastic Anisotropy
0.60
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
110
U Values
--
Pseudopotentials
VASP PAW: Pt
Final Energy/Atom
-6.0548 eV
Corrected Energy
-6.0548 eV
-6.0548 eV = -6.0548 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 180880
  • 649493
  • 76153
  • 181717
  • 76951
  • 64912
  • 180881
  • 649490
  • 180981
  • 180980
  • 64917
  • 649494
  • 64919
  • 77944
  • 64921
  • 52250
  • 64923
  • 64924
  • 76414
  • 41525

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)