material

Ti2AlZn

ID:

mp-999072

DOI:

10.17188/1317464


Material Details

Final Magnetic Moment
3.254 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.008 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.286 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
4.74 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
TiAl + TiZn
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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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]
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.001 164.4
BN (mp-984) <0 0 1> <1 1 1> 0.002 71.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.002 174.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.004 164.4
GaN (mp-804) <0 0 1> <1 0 0> 0.007 287.7
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.008 284.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.008 246.6
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.011 71.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.012 41.1
KCl (mp-23193) <1 1 0> <1 1 0> 0.013 58.1
KCl (mp-23193) <1 1 1> <1 1 1> 0.014 71.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.016 164.4
ZnO (mp-2133) <0 0 1> <1 0 0> 0.021 328.8
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.027 164.4
Al (mp-134) <1 0 0> <1 0 0> 0.030 82.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.033 164.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.034 116.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.034 328.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.037 232.5
AlN (mp-661) <0 0 1> <1 0 0> 0.048 205.5
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.050 284.8
Ge (mp-32) <1 0 0> <1 0 0> 0.050 164.4
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.052 328.8
C (mp-66) <1 0 0> <1 0 0> 0.054 164.4
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.055 232.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.057 174.4
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.058 71.2
C (mp-48) <0 0 1> <1 0 0> 0.062 205.5
C (mp-66) <1 1 1> <1 1 1> 0.063 284.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.068 82.2
CdS (mp-672) <0 0 1> <1 1 0> 0.068 232.5
Mg (mp-153) <0 0 1> <1 1 0> 0.074 174.4
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.079 174.4
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.079 290.6
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.081 284.8
Au (mp-81) <1 1 1> <1 1 1> 0.087 213.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.091 328.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.094 174.4
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.095 174.4
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.097 213.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.101 82.2
Ni (mp-23) <1 1 0> <1 0 0> 0.107 328.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.108 164.4
GaN (mp-804) <1 0 0> <1 0 0> 0.123 205.5
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.125 58.1
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.128 232.5
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.131 174.4
WS2 (mp-224) <0 0 1> <1 1 0> 0.132 174.4
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.141 142.4
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.142 58.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
97 96 96 0 0 0
96 97 96 0 0 0
96 96 97 0 0 0
0 0 0 50 0 0
0 0 0 0 50 0
0 0 0 0 0 50
Compliance Tensor Sij (10-12Pa-1)
489.9 -243.2 -243.2 0 0 0
-243.2 489.9 -243.2 0 0 0
-243.2 -243.2 489.9 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 20
Shear Modulus GV
30 GPa
Bulk Modulus KV
96 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
96 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
96 GPa
Elastic Anisotropy
85.58
Poisson's Ratio
0.42

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 Zn
Final Energy/Atom
-5.2125 eV
Corrected Energy
-20.8498 eV
-20.8498 eV = -20.8498 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)