material

Ti2AlTc

ID:

mp-861637

DOI:

10.17188/1309237


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
-0.458 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
5.89 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
C (mp-48) <0 0 1> <1 1 1> 0.000 68.5
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.001 68.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.001 356.0
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.001 68.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.003 39.6
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.003 55.9
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.003 68.5
WS2 (mp-224) <0 0 1> <1 1 1> 0.006 274.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.006 197.8
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.006 274.0
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.007 158.2
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.016 274.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.017 316.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.030 316.4
Mg (mp-153) <0 0 1> <1 1 1> 0.043 274.0
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.044 205.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.052 167.8
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.053 205.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.056 356.0
Cu (mp-30) <1 1 0> <1 1 0> 0.057 55.9
Cu (mp-30) <1 1 1> <1 1 1> 0.058 68.5
Si (mp-149) <1 1 0> <1 1 0> 0.059 167.8
Si (mp-149) <1 1 1> <1 1 1> 0.060 205.5
InP (mp-20351) <1 0 0> <1 0 0> 0.071 316.4
C (mp-66) <1 0 0> <1 0 0> 0.076 316.4
Au (mp-81) <1 0 0> <1 0 0> 0.087 158.2
ZnO (mp-2133) <1 0 1> <1 1 0> 0.089 279.7
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.091 274.0
Au (mp-81) <1 1 0> <1 1 0> 0.091 223.7
GaN (mp-804) <0 0 1> <1 0 0> 0.100 316.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.104 356.0
Ni (mp-23) <1 0 0> <1 0 0> 0.104 158.2
Ni (mp-23) <1 1 1> <1 1 1> 0.112 274.0
ZnO (mp-2133) <1 1 0> <1 1 0> 0.124 335.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.127 79.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.128 356.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.154 316.4
C (mp-48) <1 0 1> <1 1 0> 0.158 335.6
ZnO (mp-2133) <1 1 1> <1 1 0> 0.168 223.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.169 316.4
Te2W (mp-22693) <1 0 1> <1 0 0> 0.170 197.8
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.179 274.0
SiC (mp-7631) <0 0 1> <1 1 0> 0.188 167.8
Ni (mp-23) <1 1 0> <1 1 0> 0.191 335.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.193 197.8
Ag (mp-124) <1 0 0> <1 0 0> 0.195 158.2
SiC (mp-11714) <0 0 1> <1 1 0> 0.198 167.8
Ag (mp-124) <1 1 0> <1 1 0> 0.205 223.7
AlN (mp-661) <0 0 1> <1 1 0> 0.219 167.8
Mg (mp-153) <1 0 0> <1 1 0> 0.220 167.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
212 131 131 -0 0 0
131 212 131 -0 0 0
131 131 212 -0 0 0
-0 -0 -0 77 0 0
0 0 0 0 77 -0
0 0 0 0 -0 77
Compliance Tensor Sij (10-12Pa-1)
8.9 -3.4 -3.4 0 0 0
-3.4 8.9 -3.4 0 0 0
-3.4 -3.4 8.9 0 0 0
0 0 0 12.9 0 0
0 0 0 0 12.9 0
0 0 0 0 0 12.9
Shear Modulus GV
63 GPa
Bulk Modulus KV
158 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
158 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
158 GPa
Elastic Anisotropy
0.52
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 Tc_pv
Final Energy/Atom
-7.9339 eV
Corrected Energy
-31.7358 eV
-31.7358 eV = -31.7358 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)