material

Ti2AlO4
ID:

mvc-10896
DOI:

10.17188/1318042

Material Details

Final Magnetic Moment
-0.070 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
None
Formation Energy / Atom
-3.184 eV

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

Energy Above Hull / Atom
0.052 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
4.24 g/cm3

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

Decomposes To
Ti2O3 + TiO + Al2O3
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
Fd3m [227]
Hall
-F 4vw 2vw 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
GaN (mp-804) <1 1 1> <1 0 0> 279.9
Al (mp-134) <1 0 0> <1 1 1> 242.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 209.9
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 140.0
TeO2 (mp-2125) <1 0 0> <1 1 0> 296.9
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 70.0
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 99.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 279.9
Mg (mp-153) <1 0 1> <1 0 0> 209.9
PbS (mp-21276) <1 0 0> <1 0 0> 70.0
PbS (mp-21276) <1 1 0> <1 1 0> 99.0
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 242.4
GaN (mp-804) <1 0 1> <1 0 0> 209.9
Au (mp-81) <1 0 0> <1 0 0> 70.0
ZnSe (mp-1190) <1 1 0> <1 0 0> 140.0
KTaO3 (mp-3614) <1 0 0> <1 1 1> 242.4
LiF (mp-1138) <1 0 0> <1 0 0> 279.9
ZrO2 (mp-2858) <1 1 0> <1 0 0> 279.9
Ag (mp-124) <1 0 0> <1 0 0> 70.0
Ag (mp-124) <1 1 0> <1 1 0> 99.0
Ag (mp-124) <1 1 1> <1 1 1> 121.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 121.2
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 296.9
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 121.2
C (mp-66) <1 1 0> <1 1 0> 197.9
Mg (mp-153) <1 0 0> <1 0 0> 279.9
Mg (mp-153) <1 1 1> <1 0 0> 279.9
GaP (mp-2490) <1 0 0> <1 0 0> 279.9
InP (mp-20351) <1 0 0> <1 0 0> 70.0
InP (mp-20351) <1 1 0> <1 1 0> 99.0
Ni (mp-23) <1 1 0> <1 1 0> 296.9
Ni (mp-23) <1 1 1> <1 0 0> 209.9
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 279.9
Ga2O3 (mp-886) <1 1 0> <1 1 0> 296.9
Si (mp-149) <1 0 0> <1 0 0> 279.9
Au (mp-81) <1 1 0> <1 1 0> 99.0
Au (mp-81) <1 1 1> <1 1 1> 121.2
C (mp-48) <0 0 1> <1 0 0> 209.9
NaCl (mp-22862) <1 0 0> <1 0 0> 279.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 140.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 279.9
SiC (mp-8062) <1 1 0> <1 1 0> 296.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 279.9
ZnO (mp-2133) <0 0 1> <1 1 1> 121.2
ZnO (mp-2133) <1 1 1> <1 0 0> 279.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 70.0
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 99.0
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 121.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 279.9
Cu (mp-30) <1 1 0> <1 1 0> 296.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
323 151 151 0 0 0
151 323 151 0 0 0
151 151 323 0 0 0
0 0 0 66 0 0
0 0 0 0 66 0
0 0 0 0 0 66
Compliance Tensor Sij (10-12Pa-1)
4.4 -1.4 -1.4 0 0 0
-1.4 4.4 -1.4 0 0 0
-1.4 -1.4 4.4 0 0 0
0 0 0 15.2 0 0
0 0 0 0 15.2 0
0 0 0 0 0 15.2
Shear Modulus GV
74 GPa
Bulk Modulus KV
208 GPa
Shear Modulus GR
73 GPa
Bulk Modulus KR
208 GPa
Shear Modulus GVRH
73 GPa
Bulk Modulus KVRH
208 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.34

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMnVO4 (mp-868619) 0.2647 0.023 4
LiVCoO4 (mp-768046) 0.1534 0.005 4
Li7V6Ni5O24 (mp-769574) 0.2009 0.017 4
LiZn6Fe17O32 (mp-771348) 0.2675 0.106 4
LiVNiO4 (mp-771631) 0.1659 0.001 4
Fe3O4 (mp-715811) 0.2351 0.014 2
Fe3O4 (mp-715558) 0.2257 0.014 2
Fe3O4 (mp-716052) 0.2128 0.013 2
Fe3O4 (mp-31770) 0.2670 0.016 2
Fe3O4 (mp-19306) 0.1522 0.000 2
Zn(BiO2)2 (mvc-4703) 0.0341 0.194 3
LiAg2F4 (mp-753385) 0.0266 0.067 3
Co2GeO4 (mp-18758) 0.0314 0.122 3
Fe2GeO4 (mp-24969) 0.0224 0.000 3
Al(FeO2)2 (mp-541934) 0.0368 0.061 3
Li4V3Cr2Sn3O16 (mp-777461) 0.5242 0.046 5
Li14Mn22Cr3Cu3O56 (mp-735790) 0.5115 0.022 5
Li4Nb3V3Cr2O16 (mp-761458) 0.4961 0.057 5
Li4Ti3Co3(NiO8)2 (mp-763517) 0.5245 0.057 5
Li4Mn3Fe3(NiO8)2 (mp-769561) 0.5276 0.065 5
Li3MnFeCo(PO4)3 (mp-764707) 0.6763 0.017 6
Li3MnFeCo(PO4)3 (mp-764867) 0.6740 0.015 6
Li3MnFeCo(PO4)3 (mp-764931) 0.6762 0.015 6
Li3MnFeCo(PO4)3 (mp-764969) 0.6633 0.062 6
Li3MnFeCo(PO4)3 (mp-764869) 0.6813 0.015 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Al O
Final Energy/Atom
-8.3956 eV
Corrected Energy
-123.1565 eV
-123.1565 eV = -117.5382 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

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)