material

TiPt

ID:

mp-998949

DOI:

10.17188/1317434


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
-0.929 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 ↑ ↓

  • 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 99 0 0 0
121 99 366 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 0.1 0 0
-1 -0.6 3.2 0.1 0 0
0 0.1 0.1 -200.9 0.2 0
0 0 0 0.2 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
-14.49
Poisson's Ratio
0.46

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
80
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


Show JSON History Show BibTex Citation Download BibTex Citation
User remarks:
  • new ICSD batch
  • MP user submission

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)