material

TaAlO4

ID:

mp-760396

DOI:

10.17188/1291621


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
-3.365 eV

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

Energy Above Hull / Atom
0.056 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
7.08 g/cm3

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

Decomposes To
TaAlO4
Band Gap
2.586 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
I41md [109]
Hall
I 4bw 2
Point Group
4mm
Crystal System
tetragonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
AlN (mp-661) <0 0 1> <1 0 0> 0.010 195.1
Cu (mp-30) <1 0 0> <0 0 1> 0.023 170.9
InAs (mp-20305) <1 0 0> <0 0 1> 0.027 341.9
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.038 341.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.042 213.7
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.044 55.2
ZnO (mp-2133) <1 0 0> <1 0 1> 0.053 173.6
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.061 39.0
TePb (mp-19717) <1 0 0> <0 0 1> 0.061 42.7
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.064 57.9
BN (mp-984) <0 0 1> <1 0 1> 0.067 115.7
ZnO (mp-2133) <1 1 0> <1 1 0> 0.067 331.0
GaN (mp-804) <1 1 1> <1 1 0> 0.068 275.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.070 299.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.075 170.9
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.077 220.7
BN (mp-984) <1 1 0> <1 0 0> 0.078 234.1
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.082 156.0
Ga2O3 (mp-886) <1 0 1> <1 1 1> 0.084 139.6
SiC (mp-7631) <1 0 0> <1 1 1> 0.088 139.6
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.098 312.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.102 341.9
Ag (mp-124) <1 0 0> <0 0 1> 0.124 85.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.125 42.7
LaF3 (mp-905) <1 0 0> <0 0 1> 0.144 213.7
AlN (mp-661) <1 0 0> <1 1 0> 0.172 110.3
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.191 209.4
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.193 312.1
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.193 195.1
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.199 213.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.201 341.9
GaSe (mp-1943) <1 1 0> <1 0 1> 0.214 115.7
Au (mp-81) <1 0 0> <0 0 1> 0.248 85.5
GaSb (mp-1156) <1 0 0> <0 0 1> 0.256 341.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.262 312.1
C (mp-66) <1 1 0> <1 0 0> 0.270 312.1
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.271 351.1
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.294 156.0
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.295 273.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.305 341.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.307 341.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.313 213.7
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.313 351.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.316 213.7
GaN (mp-804) <1 0 0> <1 0 0> 0.319 273.1
PbSe (mp-2201) <1 0 0> <0 0 1> 0.333 341.9
CdS (mp-672) <0 0 1> <1 1 0> 0.334 275.9
Ni (mp-23) <1 0 0> <0 0 1> 0.342 213.7
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.345 55.2
TePb (mp-19717) <1 1 0> <0 0 1> 0.351 299.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
457 142 142 0 0 0
142 422 47 0 0 -0
142 47 422 0 0 0
0 0 0 61 0 0
0 0 0 0 118 0
0 -0 0 0 0 118
Compliance Tensor Sij (10-12Pa-1)
2.7 -0.8 -0.8 0 0 0
-0.8 2.6 0 0 0 0
-0.8 0 2.6 0 0 0
0 0 0 16.3 0 0
0 0 0 0 8.5 0
0 0 0 0 0 8.5
Shear Modulus GV
124 GPa
Bulk Modulus KV
218 GPa
Shear Modulus GR
109 GPa
Bulk Modulus KR
214 GPa
Shear Modulus GVRH
116 GPa
Bulk Modulus KVRH
216 GPa
Elastic Anisotropy
0.74
Poisson's Ratio
0.27

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.74429 0.00000
0.00000 0.00000 0.00000 0.74429 0.00000 0.00000
-0.02808 -0.02808 1.03034 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
1.03034 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: Ta_pv Al O
Final Energy/Atom
-8.7875 eV
Corrected Energy
-111.0687 eV
-111.0687 eV = -105.4503 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)