material

TiPt

ID:

mp-998949

DOI:

10.17188/1317434


Tags: High pressure experimental phase Platinum titanium (1/1)

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
Non-magnetic
Formation Energy / Atom
-0.928 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
12.76 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
Pmma [51]
Hall
-P 2a 2a
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
Mg (mp-153) <1 0 1> <0 1 0> -0.012 150.3
PbS (mp-21276) <1 1 0> <1 0 0> 0.014 203.5
LiTaO3 (mp-3666) <1 0 0> <0 1 0> 0.017 218.6
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.028 207.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.031 129.4
CaF2 (mp-2741) <1 1 1> <0 1 1> 0.034 263.5
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.036 155.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.037 64.7
InP (mp-20351) <1 0 0> <0 1 1> 0.037 282.3
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.038 310.7
InP (mp-20351) <1 1 1> <0 1 0> 0.040 123.0
C (mp-66) <1 1 1> <0 1 0> 0.048 177.6
GaP (mp-2490) <1 1 1> <0 1 1> 0.052 263.5
PbSe (mp-2201) <1 0 0> <0 1 0> 0.055 273.3
ZnSe (mp-1190) <1 1 1> <0 1 0> 0.055 341.6
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.056 177.6
SiC (mp-8062) <1 0 0> <0 1 0> 0.061 232.3
CsI (mp-614603) <1 0 0> <0 0 1> 0.074 310.7
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.080 142.4
DyScO3 (mp-31120) <1 1 1> <1 1 0> 0.091 211.3
TiO2 (mp-390) <1 1 0> <1 1 0> 0.091 52.8
TeO2 (mp-2125) <0 1 1> <0 1 1> 0.095 75.3
Cu (mp-30) <1 0 0> <0 1 1> 0.095 131.8
GaSb (mp-1156) <1 0 0> <0 1 0> 0.099 273.3
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.101 194.2
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.105 218.6
C (mp-48) <1 1 0> <1 1 1> 0.116 264.7
YVO4 (mp-19133) <0 0 1> <0 1 1> 0.117 263.5
AlN (mp-661) <0 0 1> <0 1 0> 0.122 109.3
SiC (mp-7631) <1 1 0> <0 0 1> 0.127 245.9
Te2W (mp-22693) <0 1 1> <1 0 1> 0.133 234.4
TiO2 (mp-390) <1 0 1> <0 1 0> 0.135 314.3
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.136 273.3
C (mp-48) <1 0 1> <1 1 0> 0.138 79.2
MgO (mp-1265) <1 1 0> <0 1 0> 0.140 177.6
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.140 95.6
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.141 194.2
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.142 130.2
TbScO3 (mp-31119) <1 1 1> <1 1 0> 0.142 211.3
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.142 142.4
CdSe (mp-2691) <1 0 0> <0 1 0> 0.143 273.3
MoSe2 (mp-1634) <1 0 0> <0 1 1> 0.155 207.0
TePb (mp-19717) <1 1 0> <1 0 0> 0.160 180.8
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.165 105.7
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.177 150.3
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.183 203.5
SiC (mp-11714) <1 0 0> <1 0 0> 0.187 248.7
TePb (mp-19717) <1 1 1> <1 0 0> 0.189 226.1
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.193 142.4
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.202 182.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
315 146 121 -0 -0 0
146 316 100 -0 0 0
121 100 366 -0 -0 0
-0 -0 -0 -5 0 0
-0 0 -0 0 65 -0
0 0 0 0 -0 54
Compliance Tensor Sij (10-12Pa-1)
4.3 -1.7 -1 0 0 0
-1.7 4.1 -0.6 0 0 0
-1 -0.6 3.2 -0.1 0 0
0 0 -0.1 -200.9 0 0
0 0 0 0 15.5 0
0 0 0 0 0 18.7
Shear Modulus GV
65 GPa
Bulk Modulus KV
192 GPa
Shear Modulus GR
-34 GPa
Bulk Modulus KR
192 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
192 GPa
Elastic Anisotropy
-14.50
Poisson's Ratio
0.46

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mg6ZnSi (mp-1022604) 0.2856 0.110 3
CeMg6Sb (mp-1017454) 0.3322 0.170 3
Mg6GaSi (mp-1017362) 0.3404 0.117 3
SrMg6Bi (mp-1016359) 0.3552 0.168 3
SrCeMg14 (mp-1099097) 0.2969 0.133 3
CrFeCoNi (mp-1012640) 0.7244 0.060 4
TiPd (mp-980094) 0.1044 0.001 2
Mg3Bi (mp-1039198) 0.1333 0.111 2
Y2Mg (mp-1094424) 0.1390 0.073 2
Mg3Sn (mp-1094519) 0.1448 0.073 2
Mg2Bi (mp-1038781) 0.1347 0.116 2
Hg (mp-975272) 0.6372 0.000 1
Tl (mp-972351) 0.6639 0.015 1
Hg (mp-569360) 0.6160 0.002 1
W (mp-1065340) 0.4684 0.500 1
Cs (mp-1012110) 0.5196 0.010 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Pt
Final Energy/Atom
-7.9050 eV
Corrected Energy
-31.6201 eV
-31.6201 eV = -31.6201 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 649765
  • 184442
Submitted by
User remarks:
  • High pressure experimental phase
  • Platinum titanium (1/1)

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)