material

Ti3Pt

ID:

mp-2339

DOI:

10.17188/1199472


Tags: Platinum titanium (1/3)

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
-0.650 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
8.77 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
Pm3n [223]
Hall
-P 4n 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]
InAs (mp-20305) <1 1 0> <1 1 0> 0.002 107.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.006 107.9
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.010 107.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.011 132.2
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.013 127.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.015 132.2
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.016 228.9
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.016 308.4
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.017 44.1
C (mp-66) <1 1 0> <1 1 0> 0.020 36.0
C (mp-66) <1 0 0> <1 0 0> 0.020 25.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.022 203.5
SiC (mp-8062) <1 1 1> <1 1 1> 0.026 132.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.026 107.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.042 127.2
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.043 228.9
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.048 176.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.051 127.2
C (mp-66) <1 1 1> <1 0 0> 0.067 178.1
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.072 143.9
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.080 178.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.083 127.2
WS2 (mp-224) <1 0 1> <1 0 0> 0.083 228.9
ZnTe (mp-2176) <1 0 0> <1 1 1> 0.085 308.4
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.089 308.4
AlN (mp-661) <0 0 1> <1 1 1> 0.092 176.2
InAs (mp-20305) <1 0 0> <1 1 1> 0.102 308.4
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.104 152.6
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.117 178.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.124 107.9
InSb (mp-20012) <1 1 1> <1 1 1> 0.124 308.4
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.136 143.9
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.136 143.9
Au (mp-81) <1 0 0> <1 0 0> 0.137 228.9
GaSe (mp-1943) <0 0 1> <1 1 0> 0.140 251.8
LiF (mp-1138) <1 1 1> <1 1 0> 0.145 143.9
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.146 279.8
CdTe (mp-406) <1 1 1> <1 1 1> 0.152 308.4
AlN (mp-661) <1 1 0> <1 1 0> 0.158 107.9
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.160 264.4
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.165 251.8
GaSb (mp-1156) <1 1 0> <1 1 0> 0.171 107.9
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.185 220.3
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.189 323.8
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.194 220.3
ZnO (mp-2133) <1 1 1> <1 0 0> 0.198 127.2
Mg (mp-153) <1 0 1> <1 0 0> 0.219 279.8
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.223 287.8
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.228 330.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.233 287.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
259 120 120 0 0 0
120 259 120 0 0 0
120 120 259 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)
5.5 -1.7 -1.7 0 0 0
-1.7 5.5 -1.7 0 0 0
-1.7 -1.7 5.5 0 0 0
0 0 0 19.6 0 0
0 0 0 0 19.6 0
0 0 0 0 0 19.6
Shear Modulus GV
58 GPa
Bulk Modulus KV
166 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
166 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
166 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Pt
Final Energy/Atom
-8.0876 eV
Corrected Energy
-64.7009 eV
-64.7009 eV = -64.7009 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105816
  • 150489
  • 649774

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)