material

TiPt

ID:

mp-11552

DOI:

10.17188/1188057

Warnings: [?]
  1. Structure is highly unstable (calculated energy above hull > 100 meV).

Tags: Platinum titanium (1/1) - 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
-0.791 eV

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

Energy Above Hull / Atom
0.137 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
12.55 g/cm3

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

Decomposes To
TiPt
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]
SiC (mp-7631) <1 0 0> <1 0 0> -0.113 141.5
Ga2O3 (mp-886) <1 1 1> <1 0 0> -0.051 252.7
CdTe (mp-406) <1 1 1> <1 0 0> -0.051 151.6
InSb (mp-20012) <1 1 1> <1 0 0> -0.039 151.6
AlN (mp-661) <0 0 1> <1 0 0> -0.026 50.5
GaN (mp-804) <1 0 0> <1 0 0> -0.024 50.5
AlN (mp-661) <1 0 1> <1 0 0> -0.002 70.8
GaP (mp-2490) <1 1 0> <1 1 0> 0.000 42.9
GaP (mp-2490) <1 1 1> <1 1 1> 0.000 52.5
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.000 151.6
WS2 (mp-224) <0 0 1> <1 0 0> 0.003 70.8
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.004 70.8
WS2 (mp-224) <1 0 0> <1 0 0> 0.007 91.0
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.008 228.7
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.011 42.9
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.012 52.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.013 131.4
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.014 227.6
ZnO (mp-2133) <1 1 1> <1 0 0> 0.014 222.4
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.014 128.7
Ni (mp-23) <1 1 0> <1 1 0> 0.015 157.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.016 91.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.019 80.9
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.020 285.9
LaF3 (mp-905) <0 0 1> <1 1 0> 0.027 228.7
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.033 272.9
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.036 293.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.038 131.4
ZnO (mp-2133) <0 0 1> <1 1 1> 0.038 122.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.038 42.9
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.039 212.3
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.041 70.0
GaAs (mp-2534) <1 1 1> <1 1 1> 0.042 227.6
AlN (mp-661) <1 1 1> <1 1 1> 0.043 227.6
Mg (mp-153) <1 1 0> <1 0 0> 0.044 262.8
Mg (mp-153) <0 0 1> <1 0 0> 0.045 70.8
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.049 210.1
Mg (mp-153) <1 0 0> <1 0 0> 0.050 50.5
GaTe (mp-542812) <0 0 1> <1 1 0> 0.052 228.7
Te2W (mp-22693) <1 0 1> <1 0 0> 0.054 101.1
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.056 141.5
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.059 151.6
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.059 212.3
SiC (mp-11714) <1 0 1> <1 0 0> 0.063 131.4
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.063 214.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.064 257.3
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.066 228.7
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.067 214.4
Al (mp-134) <1 0 0> <1 0 0> 0.068 80.9
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.069 280.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
170 189 189 0 -0 -0
189 170 189 0 -0 -0
189 189 170 0 -0 -0
0 0 0 51 -0 -0
-0 -0 -0 -0 51 0
-0 -0 -0 -0 0 51
Compliance Tensor Sij (10-12Pa-1)
-35 18.4 18.4 0 0 0
18.4 -35 18.4 0 0 0
18.4 18.4 -35 0 0 0
0 0 0 19.7 0 0
0 0 0 0 19.7 0
0 0 0 0 0 19.7
Shear Modulus GV
27 GPa
Bulk Modulus KV
182 GPa
Shear Modulus GR
-32 GPa
Bulk Modulus KR
182 GPa
Shear Modulus GVRH
-3 GPa
Bulk Modulus KVRH
182 GPa
Elastic Anisotropy
-9.13
Poisson's Ratio
0.51

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Pt
Final Energy/Atom
-7.7678 eV
Corrected Energy
-15.5356 eV
-15.5356 eV = -15.5356 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105814

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)