material

TiPt3

ID:

mp-569708

DOI:

10.17188/1275226

Warnings: [?]
  1. Structure has been removed in the 2012 version of ICSD.

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
-0.861 eV

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

Energy Above Hull / Atom
0.001 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
17.03 g/cm3

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

Decomposes To
TiPt3
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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
C (mp-48) <0 0 1> <0 0 1> 0.001 189.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.007 325.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.029 108.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.037 108.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.053 54.2
Au (mp-81) <1 0 0> <1 0 1> 0.053 279.8
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.062 216.7
GaN (mp-804) <0 0 1> <0 0 1> 0.080 27.1
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.092 267.7
CdS (mp-672) <0 0 1> <0 0 1> 0.131 108.3
Ag (mp-124) <1 0 0> <1 0 1> 0.152 279.8
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.170 325.0
PbS (mp-21276) <1 1 1> <0 0 1> 0.203 189.6
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.210 162.5
CsI (mp-614603) <1 1 1> <0 0 1> 0.211 108.3
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.247 89.2
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.252 186.5
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.274 352.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.275 325.0
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.283 89.2
InP (mp-20351) <1 0 0> <1 0 1> 0.302 279.8
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.318 279.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.322 352.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.330 81.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.331 352.1
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.335 267.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.353 243.8
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.360 186.5
TiO2 (mp-390) <1 1 0> <1 1 0> 0.380 154.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.381 243.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.384 243.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.388 108.3
AlN (mp-661) <0 0 1> <0 0 1> 0.393 108.3
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.420 54.2
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.432 189.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.444 216.7
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.454 162.5
WS2 (mp-224) <1 0 1> <0 0 1> 0.461 325.0
GaN (mp-804) <1 1 1> <1 0 1> 0.469 93.3
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.482 243.8
GaN (mp-804) <1 1 0> <1 0 0> 0.534 89.2
C (mp-48) <1 1 1> <1 0 0> 0.610 267.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.618 216.7
ZnO (mp-2133) <1 1 0> <1 0 0> 0.622 89.2
Ag (mp-124) <1 1 1> <0 0 1> 0.636 352.1
ZnO (mp-2133) <1 1 1> <1 0 1> 0.661 93.3
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.730 216.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.736 27.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.739 27.1
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.766 178.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
394 162 147 11 0 0
162 394 147 -11 -0 0
147 147 406 0 0 0
11 -11 0 91 0 -0
0 -0 0 0 91 11
0 0 0 -0 11 116
Compliance Tensor Sij (10-12Pa-1)
3.3 -1.1 -0.8 -0.5 0 0
-1.1 3.3 -0.8 0.5 0 0
-0.8 -0.8 3.1 0 0 0
-0.5 0.5 0 11.1 0 0
0 0 0 0 11.1 -1.1
0 0 0 0 -1.1 8.7
Shear Modulus GV
109 GPa
Bulk Modulus KV
234 GPa
Shear Modulus GR
105 GPa
Bulk Modulus KR
234 GPa
Shear Modulus GVRH
107 GPa
Bulk Modulus KVRH
234 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
14
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Pt
Final Energy/Atom
-7.3767 eV
Corrected Energy
-206.5480 eV
-206.5480 eV = -206.5480 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 649764

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)