material

TiPt8

ID:

mp-30852

DOI:

10.17188/1205208


Tags: Platinum titanium (8/1)

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
-0.451 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
19.08 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
InP (mp-20351) <1 0 0> <0 0 1> 0.002 71.0
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.011 234.8
SiC (mp-8062) <1 1 0> <1 0 0> 0.029 298.9
C (mp-66) <1 1 0> <1 0 0> 0.033 199.3
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.049 187.9
LiF (mp-1138) <1 0 0> <1 1 0> 0.064 281.8
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.082 281.8
InP (mp-20351) <1 1 0> <1 0 0> 0.088 99.6
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.095 255.5
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.103 132.8
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.115 234.8
CdS (mp-672) <1 0 0> <1 0 0> 0.125 232.5
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.127 265.7
PbSe (mp-2201) <1 0 0> <1 1 0> 0.132 234.8
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.145 187.9
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.147 93.9
GaSe (mp-1943) <0 0 1> <1 0 0> 0.148 365.3
Mg (mp-153) <1 0 1> <1 0 0> 0.156 298.9
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.160 213.1
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.161 328.8
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.168 132.8
GaN (mp-804) <1 1 0> <1 0 0> 0.185 265.7
GaSb (mp-1156) <1 0 0> <1 1 0> 0.199 234.8
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.208 255.5
GaP (mp-2490) <1 1 1> <1 0 0> 0.215 265.7
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.218 365.3
Au (mp-81) <1 1 0> <1 0 0> 0.227 99.6
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.241 234.8
AlN (mp-661) <1 0 1> <1 0 0> 0.253 265.7
CsI (mp-614603) <1 0 0> <1 1 0> 0.260 187.9
CdSe (mp-2691) <1 0 0> <1 1 0> 0.264 234.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.266 71.0
CsI (mp-614603) <1 1 0> <1 0 0> 0.282 265.7
GaN (mp-804) <1 0 1> <0 0 1> 0.293 213.1
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.298 281.8
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.298 187.9
C (mp-48) <0 0 1> <1 0 0> 0.300 232.5
ZnO (mp-2133) <1 1 1> <0 0 1> 0.323 284.2
TiO2 (mp-390) <1 0 0> <1 0 0> 0.326 332.1
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.334 298.9
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.359 328.8
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.365 281.8
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.365 328.8
InSb (mp-20012) <1 1 0> <1 0 1> 0.370 313.7
Te2W (mp-22693) <0 1 0> <1 0 0> 0.381 265.7
BN (mp-984) <0 0 1> <1 0 0> 0.383 265.7
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.387 265.7
CdTe (mp-406) <1 1 0> <1 0 1> 0.396 313.7
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.396 33.2
Ag (mp-124) <1 0 0> <1 1 0> 0.398 140.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
321 204 204 0 0 0
204 362 157 0 0 0
204 157 362 0 0 0
0 0 0 65 0 0
0 0 0 0 112 0
0 0 0 0 0 112
Compliance Tensor Sij (10-12Pa-1)
6.2 -2.4 -2.4 0 0 0
-2.4 4.4 -0.5 0 0 0
-2.4 -0.5 4.4 0 0 0
0 0 0 15.5 0 0
0 0 0 0 9 0
0 0 0 0 0 9
Shear Modulus GV
90 GPa
Bulk Modulus KV
242 GPa
Shear Modulus GR
83 GPa
Bulk Modulus KR
242 GPa
Shear Modulus GVRH
86 GPa
Bulk Modulus KVRH
242 GPa
Elastic Anisotropy
0.42
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
84
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Pt
Final Energy/Atom
-6.7109 eV
Corrected Energy
-60.3984 eV
-60.3984 eV = -60.3984 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 105818

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)