material

TiAlPt

ID:

mp-570713

DOI:

10.17188/1275874


Tags: Titanium platinum aluminium (1/1/1)

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
-0.919 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
9.66 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.000 17.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.000 68.6
C (mp-48) <0 0 1> <0 0 1> 0.001 68.6
Ag (mp-124) <1 1 1> <0 0 1> 0.001 120.1
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.007 118.3
Ni (mp-23) <1 0 0> <1 0 1> 0.009 147.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.012 68.6
Au (mp-81) <1 1 1> <0 0 1> 0.017 120.1
TePb (mp-19717) <1 1 1> <0 0 1> 0.023 223.0
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.026 166.9
Cu (mp-30) <1 1 0> <1 1 0> 0.027 166.9
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.034 120.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.039 51.5
NaCl (mp-22862) <1 1 1> <0 0 1> 0.044 223.0
Si (mp-149) <1 1 1> <0 0 1> 0.046 51.5
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.049 88.7
InSb (mp-20012) <1 1 0> <1 1 0> 0.052 125.2
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.066 125.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.067 125.2
InSb (mp-20012) <1 0 0> <1 0 1> 0.070 88.7
TiO2 (mp-390) <1 1 1> <1 0 0> 0.073 216.8
SiC (mp-8062) <1 1 1> <1 1 0> 0.074 166.9
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.079 207.0
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.082 118.3
CdTe (mp-406) <1 0 0> <1 0 1> 0.090 88.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.090 250.3
Cu (mp-30) <1 1 1> <0 0 1> 0.092 68.6
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.095 266.1
TiO2 (mp-390) <1 1 0> <1 1 0> 0.103 208.6
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.111 208.6
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.128 83.4
GaSe (mp-1943) <1 0 0> <1 1 1> 0.140 135.3
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.148 137.2
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.152 144.5
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.155 125.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.157 41.7
Si (mp-149) <1 1 0> <1 1 0> 0.168 41.7
Al (mp-134) <1 1 0> <1 1 0> 0.168 250.3
GdScO3 (mp-5690) <1 0 1> <1 1 1> 0.168 225.5
TbScO3 (mp-31119) <1 0 1> <1 1 1> 0.182 225.5
LiF (mp-1138) <1 0 0> <1 1 1> 0.186 135.3
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.200 236.6
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.200 274.4
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.201 125.2
PbS (mp-21276) <1 0 0> <1 0 1> 0.202 177.4
BN (mp-984) <1 0 0> <0 0 1> 0.203 137.2
Te2W (mp-22693) <1 0 0> <1 0 1> 0.204 295.7
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.205 166.9
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.207 72.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.209 166.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
290 133 102 0 0 0
133 290 102 0 0 0
102 102 222 0 0 0
0 0 0 25 0 0
0 0 0 0 25 0
0 0 0 0 0 79
Compliance Tensor Sij (10-12Pa-1)
4.7 -1.7 -1.4 0 0 0
-1.7 4.7 -1.4 0 0 0
-1.4 -1.4 5.8 0 0 0
0 0 0 40.5 0 0
0 0 0 0 40.5 0
0 0 0 0 0 12.7
Shear Modulus GV
57 GPa
Bulk Modulus KV
164 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
159 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
162 GPa
Elastic Anisotropy
1.82
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Al Pt
Final Energy/Atom
-6.8189 eV
Corrected Energy
-40.9134 eV
-40.9134 eV = -40.9134 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 163350

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)