material

Ti2AlCu

ID:

mp-999079

DOI:

10.17188/1317466


Material Details

Final Magnetic Moment
3.734 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
-0.052 eV

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

Energy Above Hull / Atom
0.238 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
4.96 g/cm3

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

Decomposes To
TiAlCu2 + Ti3Al
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]
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.000 198.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.001 68.7
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.001 68.7
C (mp-48) <0 0 1> <1 1 1> 0.002 68.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.006 356.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.009 39.6
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.010 56.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.011 317.1
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.011 68.7
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.014 317.1
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.014 158.6
WS2 (mp-224) <0 0 1> <1 1 1> 0.015 274.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.015 274.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.018 168.2
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.019 206.0
Si (mp-149) <1 1 0> <1 1 0> 0.022 168.2
Si (mp-149) <1 1 1> <1 1 1> 0.022 206.0
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.025 274.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.026 356.8
InP (mp-20351) <1 0 0> <1 0 0> 0.027 317.1
C (mp-66) <1 0 0> <1 0 0> 0.029 317.1
Ni (mp-23) <1 0 0> <1 0 0> 0.044 158.6
Ni (mp-23) <1 1 1> <1 1 1> 0.051 274.6
Mg (mp-153) <0 0 1> <1 1 1> 0.053 274.6
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.054 206.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.056 79.3
Cu (mp-30) <1 1 0> <1 1 0> 0.064 56.1
Cu (mp-30) <1 1 1> <1 1 1> 0.067 68.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.069 317.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.079 317.1
Te2W (mp-22693) <1 0 1> <1 0 0> 0.079 198.2
GaN (mp-804) <0 0 1> <1 1 1> 0.080 274.6
C (mp-48) <1 0 1> <1 1 0> 0.082 336.4
Au (mp-81) <1 0 0> <1 0 0> 0.084 158.6
ZnO (mp-2133) <1 0 1> <1 1 0> 0.087 280.3
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.094 274.6
Au (mp-81) <1 1 0> <1 1 0> 0.094 224.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.098 356.8
CdTe (mp-406) <1 0 0> <1 0 0> 0.117 356.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.122 198.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.125 356.8
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.127 277.5
ZnO (mp-2133) <1 1 0> <1 1 0> 0.127 336.4
AlN (mp-661) <0 0 1> <1 1 0> 0.127 168.2
CdS (mp-672) <0 0 1> <1 0 0> 0.129 317.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.130 198.2
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.132 274.6
SiC (mp-7631) <0 0 1> <1 0 0> 0.133 198.2
SiC (mp-8062) <1 1 1> <1 0 0> 0.142 198.2
Te2W (mp-22693) <1 0 0> <1 0 0> 0.142 198.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
129 96 96 0 0 0
96 129 96 0 0 0
96 96 129 0 0 0
0 0 0 72 0 0
0 0 0 0 72 0
0 0 0 0 0 72
Compliance Tensor Sij (10-12Pa-1)
21.5 -9.2 -9.2 0 0 0
-9.2 21.5 -9.2 0 0 0
-9.2 -9.2 21.5 0 0 0
0 0 0 13.9 0 0
0 0 0 0 13.9 0
0 0 0 0 0 13.9
Shear Modulus GV
50 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
107 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
107 GPa
Elastic Anisotropy
3.17
Poisson's Ratio
0.33

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 Cu_pv
Final Energy/Atom
-5.9632 eV
Corrected Energy
-23.8529 eV
-23.8529 eV = -23.8529 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)