Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.543 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.092 eVThe 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. |
Density6.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAs2O3 + Ta2O5 |
Band Gap2.915 eVIn 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. |
Hermann MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 313.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 358.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 290.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 89.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 246.1 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 268.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 67.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 308.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 201.4 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 247.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 246.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 89.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 246.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 335.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 111.9 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 201.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 201.4 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 246.1 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 179.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 156.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 44.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 111.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 313.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 290.9 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 308.9 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 257.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 67.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 111.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 22.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 111.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 249.0 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 202.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 223.7 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 101.0 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 67.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 166.0 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 111.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 257.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 288.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 290.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 288.0 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 179.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 313.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 268.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 201.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 89.5 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 246.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 230.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 89.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 246.1 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
1.17897 | -0.39283 | -0.13364 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.14158 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -1.08556 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.24986 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.28 | 0.00 | 0.00 |
0.00 | 5.97 | 0.00 |
0.00 | 0.00 | 5.85 |
Dielectric Tensor εij (total) |
||
---|---|---|
31.02 | 0.00 | 0.00 |
0.00 | 6.79 | 0.00 |
0.00 | 0.00 | 20.14 |
Polycrystalline dielectric constant
εpoly∞
5.70
|
Polycrystalline dielectric constant
εpoly
19.32
|
Refractive Index n2.39 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbAlO4 (mp-27927) | 0.6965 | 0.000 | 3 |
Nb2Ge2O7 (mp-754857) | 0.7120 | 0.096 | 3 |
NbCoO4 (mp-561306) | 0.6817 | 0.022 | 3 |
Li3V2F9 (mp-776092) | 0.6991 | 0.078 | 3 |
TaAlO4 (mp-14333) | 0.7094 | 0.000 | 3 |
LiVOF3 (mp-764253) | 0.6957 | 0.091 | 4 |
Ni3Mo2SeO11 (mp-645935) | 0.7347 | 0.000 | 4 |
YTa(WO4)2 (mvc-612) | 0.7243 | 0.278 | 4 |
AlNi(WO4)2 (mvc-613) | 0.7001 | 0.231 | 4 |
LiNi(WO4)2 (mp-25603) | 0.7351 | 0.090 | 4 |
V6O13 (mp-19457) | 0.7236 | 0.055 | 2 |
V6O13 (mp-715560) | 0.7433 | 0.055 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv As O |
Final Energy/Atom-8.1258 eV |
Corrected Energy-103.1281 eV
-103.1281 eV = -97.5098 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
|
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)