material

Ti2AlMo

ID:

mp-861627

DOI:

10.17188/1309232


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
-0.314 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
5.65 g/cm3

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

Decomposes To
Stable
Band Gap
0.108 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]
GaP (mp-2490) <1 1 0> <1 1 0> 0.000 171.5
GaP (mp-2490) <1 1 1> <1 1 1> 0.000 210.0
Ag (mp-124) <1 1 1> <1 1 1> 0.000 210.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.003 161.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.008 323.3
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.012 171.5
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.013 210.0
Au (mp-81) <1 1 1> <1 1 1> 0.018 210.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.019 282.9
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.019 282.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.020 80.8
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.021 280.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.036 171.5
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.036 323.3
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.040 70.0
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.040 228.6
Te2W (mp-22693) <1 0 1> <1 0 0> 0.043 202.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.048 323.3
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.050 210.0
Mg (mp-153) <0 0 1> <1 0 0> 0.052 282.9
GaN (mp-804) <0 0 1> <1 1 1> 0.057 280.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.058 323.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.060 161.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.063 228.6
MgO (mp-1265) <1 1 1> <1 1 1> 0.064 280.0
Al (mp-134) <1 0 0> <1 0 0> 0.066 80.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.068 80.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.070 228.6
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.070 210.0
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.082 280.0
LaF3 (mp-905) <0 0 1> <1 1 0> 0.083 228.6
Ni (mp-23) <1 0 0> <1 0 0> 0.085 161.7
Ni (mp-23) <1 1 1> <1 1 1> 0.092 280.0
Cu (mp-30) <1 0 0> <1 0 0> 0.101 323.3
CdS (mp-672) <0 0 1> <1 1 0> 0.109 228.6
KCl (mp-23193) <1 0 0> <1 0 0> 0.115 40.4
AlN (mp-661) <1 0 0> <1 0 0> 0.117 282.9
InP (mp-20351) <1 0 0> <1 0 0> 0.120 323.3
KCl (mp-23193) <1 1 0> <1 1 0> 0.121 57.2
KCl (mp-23193) <1 1 1> <1 1 1> 0.123 70.0
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.133 70.0
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.148 280.0
Si (mp-149) <1 1 0> <1 1 0> 0.149 171.5
Si (mp-149) <1 1 1> <1 1 1> 0.152 210.0
AlN (mp-661) <0 0 1> <1 1 0> 0.152 171.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.160 171.5
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.161 242.5
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.162 210.0
Cu (mp-30) <1 1 0> <1 1 1> 0.169 280.0
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.181 242.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
183 134 134 0 -0 0
134 183 134 0 0 0
134 134 183 -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)
14.4 -6.1 -6.1 0 0 0
-6.1 14.4 -6.1 0 0 0
-6.1 -6.1 14.4 0 0 0
0 0 0 16.3 0 0
0 0 0 0 16.3 0
0 0 0 0 0 16.3
Shear Modulus GV
47 GPa
Bulk Modulus KV
150 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
150 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
150 GPa
Elastic Anisotropy
1.10
Poisson's Ratio
0.37

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 Mo_pv
Final Energy/Atom
-7.9153 eV
Corrected Energy
-31.6612 eV
-31.6612 eV = -31.6612 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)