material

TiAlOs2

ID:

mp-865442

DOI:

10.17188/1310735


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
-0.586 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
13.18 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]
LiF (mp-1138) <1 0 0> <1 0 0> 0.001 150.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.001 212.1
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.001 259.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.005 224.9
Si (mp-149) <1 0 0> <1 0 0> 0.009 150.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.013 150.0
Ge (mp-32) <1 0 0> <1 0 0> 0.014 299.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.015 259.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.016 259.7
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.025 212.1
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.027 262.4
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.033 259.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.047 262.4
Mg (mp-153) <1 1 0> <1 1 0> 0.050 318.1
BN (mp-984) <0 0 1> <1 0 0> 0.063 262.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.072 299.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.088 64.9
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.090 318.1
Mg (mp-153) <1 1 1> <1 0 0> 0.104 150.0
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.110 187.4
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.113 194.8
GaN (mp-804) <1 1 0> <1 1 0> 0.114 318.1
SiC (mp-11714) <1 0 0> <1 0 0> 0.121 187.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.127 259.7
SiC (mp-7631) <1 0 0> <1 0 0> 0.129 187.4
ZnO (mp-2133) <0 0 1> <1 1 1> 0.129 64.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.131 299.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.142 259.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.144 150.0
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.147 194.8
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.153 159.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.156 194.8
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.164 194.8
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.168 259.7
GaN (mp-804) <1 0 1> <1 1 0> 0.169 265.1
Cu (mp-30) <1 1 0> <1 1 0> 0.169 318.1
AlN (mp-661) <0 0 1> <1 1 1> 0.178 259.7
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.181 150.0
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.189 259.7
Au (mp-81) <1 0 0> <1 0 0> 0.226 299.9
SiC (mp-8062) <1 1 1> <1 0 0> 0.234 262.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.254 150.0
C (mp-66) <1 0 0> <1 1 0> 0.257 265.1
GaN (mp-804) <1 0 0> <1 0 0> 0.262 187.4
Ni (mp-23) <1 1 0> <1 1 0> 0.292 53.0
Ni (mp-23) <1 1 1> <1 1 1> 0.297 64.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.303 194.8
LaF3 (mp-905) <1 0 0> <1 1 1> 0.303 324.7
Al (mp-134) <1 1 1> <1 1 1> 0.303 194.8
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.313 187.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
341 195 195 0 0 0
195 341 195 0 0 0
195 195 341 0 0 0
0 0 0 132 0 0
0 0 0 0 132 0
0 0 0 0 0 132
Compliance Tensor Sij (10-12Pa-1)
5 -1.8 -1.8 0 0 0
-1.8 5 -1.8 0 0 0
-1.8 -1.8 5 0 0 0
0 0 0 7.6 0 0
0 0 0 0 7.6 0
0 0 0 0 0 7.6
Shear Modulus GV
109 GPa
Bulk Modulus KV
244 GPa
Shear Modulus GR
100 GPa
Bulk Modulus KR
244 GPa
Shear Modulus GVRH
104 GPa
Bulk Modulus KVRH
244 GPa
Elastic Anisotropy
0.44
Poisson's Ratio
0.31

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 Os_pv
Final Energy/Atom
-9.1064 eV
Corrected Energy
-36.4257 eV
-36.4257 eV = -36.4257 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)