material

TiAlPd2

ID:

mp-865441

DOI:

10.17188/1310734


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
-0.763 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
7.80 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Au (mp-81) <1 0 0> <1 0 0> 0.000 156.6
Au (mp-81) <1 1 0> <1 1 0> 0.000 221.5
InSb (mp-20012) <1 0 0> <1 0 0> 0.001 352.5
Cu (mp-30) <1 1 0> <1 1 0> 0.003 55.4
Cu (mp-30) <1 1 1> <1 1 1> 0.003 67.8
CdTe (mp-406) <1 0 0> <1 0 0> 0.005 352.5
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.007 203.5
Mg (mp-153) <0 0 1> <1 1 1> 0.008 271.3
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.022 271.3
GaN (mp-804) <0 0 1> <1 0 0> 0.023 313.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.024 195.8
Ag (mp-124) <1 0 0> <1 0 0> 0.024 156.6
Ag (mp-124) <1 1 0> <1 1 0> 0.026 221.5
ZnO (mp-2133) <1 0 1> <1 1 0> 0.027 276.9
ZnO (mp-2133) <1 1 0> <1 1 0> 0.032 332.3
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.035 313.3
Te2W (mp-22693) <1 0 0> <1 0 0> 0.036 195.8
LiF (mp-1138) <1 1 1> <1 1 1> 0.038 203.5
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.038 221.5
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.040 156.6
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.041 271.3
SiC (mp-7631) <0 0 1> <1 1 0> 0.044 166.2
SiC (mp-11714) <0 0 1> <1 1 0> 0.045 166.2
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.046 235.0
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.047 271.3
WS2 (mp-224) <0 0 1> <1 1 1> 0.048 271.3
GaSe (mp-1943) <0 0 1> <1 1 1> 0.052 203.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.052 39.2
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.056 55.4
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.057 67.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.064 352.5
Te2W (mp-22693) <0 0 1> <1 1 0> 0.066 110.8
ZnO (mp-2133) <1 1 1> <1 1 0> 0.070 221.5
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.074 195.8
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.077 274.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.080 39.2
Cu (mp-30) <1 0 0> <1 1 0> 0.082 276.9
PbSe (mp-2201) <1 1 0> <1 1 0> 0.086 55.4
PbSe (mp-2201) <1 1 1> <1 1 1> 0.088 67.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.090 156.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.092 313.3
AlN (mp-661) <0 0 1> <1 0 0> 0.093 274.1
Te2W (mp-22693) <0 1 0> <1 1 1> 0.095 271.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.100 166.2
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.101 166.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.102 117.5
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.102 67.8
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.104 67.8
Mg (mp-153) <1 0 0> <1 1 0> 0.105 166.2
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.107 67.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
179 159 159 0 0 0
159 179 159 0 0 0
159 159 179 0 0 0
0 0 0 61 0 0
0 0 0 0 61 0
0 0 0 0 0 61
Compliance Tensor Sij (10-12Pa-1)
33.9 -15.9 -15.9 0 0 0
-15.9 33.9 -15.9 0 0 0
-15.9 -15.9 33.9 0 0 0
0 0 0 16.4 0 0
0 0 0 0 16.4 0
0 0 0 0 0 16.4
Shear Modulus GV
41 GPa
Bulk Modulus KV
166 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
166 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
166 GPa
Elastic Anisotropy
5.11
Poisson's Ratio
0.41

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 Pd
Final Energy/Atom
-6.2606 eV
Corrected Energy
-25.0426 eV
-25.0426 eV = -25.0426 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)