material

TaAlO4

ID:

mp-675172

DOI:

10.17188/1282614

Warnings: [?]
  1. Volume change > 20.0%

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
-3.341 eV

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

Energy Above Hull / Atom
0.080 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
7.16 g/cm3

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

Decomposes To
TaAlO4
Band Gap
1.838 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
Cmmm [65]
Hall
-C 2 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]
SrTiO3 (mp-4651) <1 1 1> <0 1 1> 0.017 138.6
GaN (mp-804) <1 0 0> <0 1 0> 0.036 135.4
TbScO3 (mp-31119) <0 1 1> <0 1 1> 0.037 323.3
PbSe (mp-2201) <1 1 0> <0 1 0> 0.044 328.9
YVO4 (mp-19133) <1 0 1> <0 1 1> 0.048 138.6
GaSb (mp-1156) <1 1 0> <0 1 0> 0.051 328.9
CsI (mp-614603) <1 1 0> <0 1 0> 0.053 174.1
LiF (mp-1138) <1 1 0> <0 1 0> 0.054 212.8
ZnO (mp-2133) <1 1 0> <1 1 0> 0.058 330.7
KCl (mp-23193) <1 1 0> <0 1 0> 0.059 58.0
CdS (mp-672) <1 1 1> <0 0 1> 0.060 209.7
CdSe (mp-2691) <1 1 0> <0 1 0> 0.065 328.9
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.075 220.5
C (mp-66) <1 1 1> <0 1 0> 0.078 290.2
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.079 192.9
DyScO3 (mp-31120) <0 1 1> <0 1 1> 0.085 323.3
GaN (mp-804) <1 0 1> <0 1 1> 0.086 231.0
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.089 358.2
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.089 96.7
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.090 165.3
MgO (mp-1265) <1 1 0> <0 1 0> 0.096 77.4
GaAs (mp-2534) <1 0 0> <1 1 0> 0.098 165.3
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.099 290.2
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.108 358.2
Si (mp-149) <1 0 0> <1 1 0> 0.112 358.2
KP(HO2)2 (mp-23959) <0 1 0> <0 1 1> 0.113 231.0
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.116 250.9
Mg (mp-153) <1 1 1> <1 1 1> 0.121 150.6
Fe3O4 (mp-19306) <1 0 0> <1 1 0> 0.121 220.5
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.125 209.7
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.128 309.5
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.129 251.5
GdScO3 (mp-5690) <0 1 1> <0 1 1> 0.139 323.3
Ge (mp-32) <1 0 0> <1 1 0> 0.139 165.3
ZnO (mp-2133) <1 0 1> <1 1 0> 0.143 220.5
C (mp-66) <1 0 0> <1 1 0> 0.144 165.3
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.154 250.9
LaF3 (mp-905) <1 0 1> <0 1 1> 0.156 138.6
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.161 174.1
Al (mp-134) <1 0 0> <1 1 0> 0.183 82.7
KP(HO2)2 (mp-23959) <0 1 1> <0 1 0> 0.187 212.8
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.190 174.1
MgO (mp-1265) <1 0 0> <1 1 0> 0.191 55.1
KP(HO2)2 (mp-23959) <0 0 1> <0 1 1> 0.191 231.0
LiTaO3 (mp-3666) <1 1 0> <1 1 0> 0.199 248.0
TiO2 (mp-390) <0 0 1> <1 1 0> 0.200 220.5
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.202 154.8
PbS (mp-21276) <1 1 0> <0 1 0> 0.205 154.8
LiF (mp-1138) <1 0 0> <1 1 0> 0.209 82.7
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.210 309.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
589 31 81 0 0 0
31 309 175 0 0 0
81 175 509 0 0 0
0 0 0 136 0 0
0 0 0 0 105 0
0 0 0 0 0 61
Compliance Tensor Sij (10-12Pa-1)
1.7 0 -0.3 0 0 0
0 4 -1.4 0 0 0
-0.3 -1.4 2.5 0 0 0
0 0 0 7.4 0 0
0 0 0 0 9.6 0
0 0 0 0 0 16.5
Shear Modulus GV
135 GPa
Bulk Modulus KV
220 GPa
Shear Modulus GR
107 GPa
Bulk Modulus KR
204 GPa
Shear Modulus GVRH
121 GPa
Bulk Modulus KVRH
212 GPa
Elastic Anisotropy
1.37
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Ta_pv Al O
Final Energy/Atom
-8.7636 eV
Corrected Energy
-55.3910 eV
-55.3910 eV = -52.5818 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)