material

Ti3Pt5

ID:

mp-30851

DOI:

10.17188/1205207


Tags: Platinum titanium (5/3)

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
-0.950 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
14.80 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
Ibam [72]
Hall
-I 2 2c
Point Group
mmm
Crystal System
orthorhombic

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]
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.002 272.2
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.029 60.8
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.032 109.8
GaP (mp-2490) <1 0 0> <0 1 0> 0.038 60.8
C (mp-48) <0 0 1> <0 0 1> 0.054 317.5
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.054 272.2
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.060 317.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.075 317.5
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.091 45.4
WS2 (mp-224) <1 1 1> <0 0 1> 0.102 317.5
Mg (mp-153) <1 0 1> <0 1 0> 0.109 304.1
Mg (mp-153) <1 1 1> <0 1 0> 0.111 60.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.133 226.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.134 226.8
InAs (mp-20305) <1 0 0> <0 0 1> 0.140 226.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.143 317.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.144 317.5
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.164 181.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.168 226.8
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.170 303.5
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.177 109.8
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.195 243.3
TiO2 (mp-390) <0 0 1> <0 1 0> 0.205 243.3
DyScO3 (mp-31120) <0 1 0> <0 1 1> 0.206 303.5
AlN (mp-661) <0 0 1> <0 0 1> 0.215 136.1
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.234 317.5
GaP (mp-2490) <1 1 0> <0 1 1> 0.240 303.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.257 226.8
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.278 75.9
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.285 226.8
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.293 303.5
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.304 60.8
GaN (mp-804) <1 1 1> <0 1 0> 0.317 60.8
Si (mp-149) <1 0 0> <0 1 0> 0.330 60.8
AlN (mp-661) <1 1 1> <0 0 1> 0.332 226.8
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.339 226.8
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.341 109.8
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.347 60.8
SrTiO3 (mp-4651) <1 0 0> <0 1 1> 0.349 303.5
Ni (mp-23) <1 0 0> <0 0 1> 0.351 181.4
GaN (mp-804) <0 0 1> <0 1 0> 0.360 304.1
Ag (mp-124) <1 0 0> <0 0 1> 0.362 136.1
CdS (mp-672) <1 0 0> <0 0 1> 0.370 226.8
LaAlO3 (mp-2920) <1 0 1> <0 1 0> 0.376 304.1
Mg (mp-153) <0 0 1> <0 0 1> 0.386 181.4
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.395 136.1
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.406 226.8
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.425 226.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.435 136.1
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.456 136.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
256 157 165 0 0 0
157 330 125 0 0 0
165 125 341 0 0 0
0 0 0 46 0 0
0 0 0 0 86 0
0 0 0 0 0 88
Compliance Tensor Sij (10-12Pa-1)
7 -2.4 -2.5 0 0 0
-2.4 4.3 -0.4 0 0 0
-2.5 -0.4 4.3 0 0 0
0 0 0 21.6 0 0
0 0 0 0 11.6 0
0 0 0 0 0 11.4
Shear Modulus GV
76 GPa
Bulk Modulus KV
202 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
201 GPa
Shear Modulus GVRH
73 GPa
Bulk Modulus KVRH
202 GPa
Elastic Anisotropy
0.52
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
27
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Pt
Final Energy/Atom
-7.6957 eV
Corrected Energy
-123.1309 eV
-123.1309 eV = -123.1309 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105817

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)