material

TiPt3

ID:

mp-12107

DOI:

10.17188/1188584


Tags: Platinum titanium (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
-0.862 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
17.03 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
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]
C (mp-66) <1 1 0> <1 1 0> 0.000 198.8
SiC (mp-7631) <0 0 1> <1 1 1> 0.016 108.2
SiC (mp-11714) <0 0 1> <1 1 1> 0.022 108.2
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.022 62.5
CdS (mp-672) <1 1 0> <1 1 0> 0.023 198.8
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.026 44.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.031 243.0
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.036 54.1
GaN (mp-804) <0 0 1> <1 1 1> 0.057 27.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.062 78.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.073 31.2
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.086 234.3
CdS (mp-672) <0 0 1> <1 1 1> 0.102 108.2
GaN (mp-804) <1 1 0> <1 1 0> 0.104 88.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.114 78.1
Au (mp-81) <1 0 0> <1 0 0> 0.120 140.6
InP (mp-20351) <1 0 0> <1 0 0> 0.121 140.6
Au (mp-81) <1 1 0> <1 1 0> 0.127 198.8
InP (mp-20351) <1 1 0> <1 1 0> 0.127 198.8
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.129 156.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.131 187.4
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.136 132.5
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.147 309.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.156 78.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.163 62.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.166 78.1
PbS (mp-21276) <1 1 1> <1 1 1> 0.167 189.4
CsI (mp-614603) <1 1 0> <1 1 0> 0.171 88.3
CsI (mp-614603) <1 1 1> <1 1 1> 0.174 108.2
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.197 353.4
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.204 132.5
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.206 324.6
BN (mp-984) <1 1 1> <1 1 0> 0.210 309.2
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.214 44.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.236 171.8
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.237 171.8
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.247 312.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.249 62.5
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.278 281.1
Ag (mp-124) <1 0 0> <1 0 0> 0.280 140.6
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.285 81.2
Ni (mp-23) <1 0 0> <1 0 0> 0.289 62.5
Ag (mp-124) <1 1 0> <1 1 0> 0.294 198.8
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.325 220.9
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.331 265.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.340 108.2
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.354 331.3
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.370 44.2
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.375 296.7
CdS (mp-672) <1 0 0> <1 1 0> 0.377 198.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
348 181 181 0 0 0
181 348 181 0 0 0
181 181 348 0 0 0
0 0 0 139 0 0
0 0 0 0 139 0
0 0 0 0 0 139
Compliance Tensor Sij (10-12Pa-1)
4.5 -1.5 -1.5 0 0 0
-1.5 4.5 -1.5 0 0 0
-1.5 -1.5 4.5 0 0 0
0 0 0 7.2 0 0
0 0 0 0 7.2 0
0 0 0 0 0 7.2
Shear Modulus GV
117 GPa
Bulk Modulus KV
237 GPa
Shear Modulus GR
110 GPa
Bulk Modulus KR
237 GPa
Shear Modulus GVRH
113 GPa
Bulk Modulus KVRH
237 GPa
Elastic Anisotropy
0.32
Poisson's Ratio
0.29

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
-7.3774 eV
Corrected Energy
-29.5098 eV
-29.5098 eV = -29.5098 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 649771

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)