material

TiAl2O5

ID:

mp-4930

DOI:

10.17188/1208494


Tags: Dialuminium titanium oxide Tialite

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
Unknown
Formation Energy / Atom
-3.458 eV

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

Energy Above Hull / Atom
0.013 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
3.61 g/cm3

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

Decomposes To
Al2O3 + TiO2
Band Gap
2.947 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Cu (mp-30) <1 1 0> <0 1 1> 0.006 147.7
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.010 136.9
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.012 239.6
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.015 295.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.018 136.9
TiO2 (mp-390) <1 0 1> <1 0 1> 0.052 197.1
CdS (mp-672) <0 0 1> <0 0 1> 0.053 136.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.061 308.0
AlN (mp-661) <0 0 1> <0 1 1> 0.062 295.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.065 308.0
Ag (mp-124) <1 1 1> <1 1 0> 0.066 296.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.082 308.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.088 308.0
DyScO3 (mp-31120) <0 1 1> <0 1 0> 0.092 106.2
Te2W (mp-22693) <0 0 1> <1 0 1> 0.097 197.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.099 342.2
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.099 136.9
Al2O3 (mp-1143) <1 0 1> <0 1 1> 0.102 196.9
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.104 308.0
CdTe (mp-406) <1 1 1> <0 0 1> 0.109 308.0
SiC (mp-11714) <1 1 0> <0 0 1> 0.110 273.8
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.111 308.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.117 102.7
BN (mp-984) <0 0 1> <0 0 1> 0.120 239.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.122 239.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.122 239.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.133 273.8
GaN (mp-804) <1 0 1> <0 0 1> 0.133 308.0
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.139 277.3
Au (mp-81) <1 1 1> <1 1 0> 0.148 296.9
C (mp-66) <1 0 0> <0 0 1> 0.148 102.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.174 273.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.181 273.8
TiO2 (mp-390) <0 0 1> <0 1 0> 0.194 318.5
ZnO (mp-2133) <1 0 1> <0 0 1> 0.199 239.6
BN (mp-984) <1 0 1> <0 0 1> 0.201 239.6
TbScO3 (mp-31119) <0 1 1> <0 1 0> 0.207 106.2
Al (mp-134) <1 1 1> <1 0 0> 0.223 277.3
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.226 176.9
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.231 308.0
Ni (mp-23) <1 1 0> <1 0 0> 0.236 277.3
Al (mp-134) <1 0 0> <0 0 1> 0.251 273.8
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.254 308.0
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.262 308.0
SiC (mp-8062) <1 0 0> <0 1 0> 0.264 283.1
CdTe (mp-406) <1 1 0> <1 0 0> 0.264 184.9
InSb (mp-20012) <1 1 0> <1 0 0> 0.277 184.9
Fe2O3 (mp-24972) <1 1 0> <0 1 1> 0.309 246.1
CdS (mp-672) <1 1 0> <0 0 1> 0.311 342.2
GaN (mp-804) <1 1 0> <1 0 1> 0.313 295.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
325 81 136 0 0 0
81 274 153 0 0 0
136 153 335 0 0 0
0 0 0 128 0 0
0 0 0 0 71 0
0 0 0 0 0 95
Compliance Tensor Sij (10-12Pa-1)
3.7 -0.4 -1.3 0 0 0
-0.4 4.9 -2.1 0 0 0
-1.3 -2.1 4.5 0 0 0
0 0 0 7.8 0 0
0 0 0 0 14.1 0
0 0 0 0 0 10.6
Shear Modulus GV
96 GPa
Bulk Modulus KV
186 GPa
Shear Modulus GR
91 GPa
Bulk Modulus KR
181 GPa
Shear Modulus GVRH
94 GPa
Bulk Modulus KVRH
183 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: O Al Ti_pv
Final Energy/Atom
-8.0276 eV
Corrected Energy
-135.4648 eV
-135.4648 eV = -128.4419 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 27681
  • 24133

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)