material

TiPt

ID:

mp-11552

DOI:

10.17188/1188057


Tags: High pressure experimental phase 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
Non-magnetic
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoTmZn2 (mp-983126) 0.0000 0.000 3
Pm2PtAu (mp-982772) 0.0000 0.000 3
Nd2IrAu (mp-973606) 0.0000 0.060 3
YbPrPd2 (mp-981530) 0.0000 0.015 3
YTmAl2 (mp-980662) 0.0000 0.021 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
VFeCoSb (mp-1066862) 0.0000 0.178 4
ErPd (mp-851) 0.0000 0.000 2
YbRu (mp-567116) 0.0000 0.206 2
PrIn (mp-20023) 0.0000 0.000 2
ReC (mp-1009731) 0.0000 1.131 2
ScCu (mp-1169) 0.0000 0.000 2
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
U (mp-108) 0.0000 0.280 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
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
Submitted by
User remarks:
  • High pressure experimental phase
  • Platinum titanium (1/1) - HT

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)