Final Magnetic Moment0.000 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-3.156 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density7.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.445 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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 104.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 147.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 312.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 157.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 294.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 276.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 138.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 173.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 157.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 39.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 276.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 173.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 147.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 243.0 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 189.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 138.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 315.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 147.3 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 157.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 197.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 138.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 245.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 49.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 276.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 39.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 173.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 277.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 315.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 39.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 197.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 98.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 173.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 276.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 157.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 243.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 315.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 78.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 138.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 312.5 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 262.8 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 189.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 243.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 157.7 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 294.6 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 197.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 197.3 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 315.4 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 197.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 138.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 197.3 |
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.
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.19 | -0.00 | -0.00 |
-0.00 | 5.19 | 0.00 |
-0.00 | 0.00 | 5.19 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.54 | -0.00 | -0.00 |
-0.00 | 16.62 | 0.00 |
-0.00 | 0.00 | 16.62 |
Polycrystalline dielectric constant
εpoly∞
5.19
|
Polycrystalline dielectric constant
εpoly
15.26
|
Refractive Index n2.28 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbBO4 (mp-8615) | 0.0468 | 0.000 | 3 |
YAsO4 (mp-8058) | 0.1149 | 0.000 | 3 |
GdAsO4 (mp-776200) | 0.1156 | 0.000 | 3 |
TbAsO4 (mp-3248) | 0.1135 | 0.000 | 3 |
SmAsO4 (mp-12929) | 0.1015 | 0.000 | 3 |
CaU(PO4)2 (mp-9360) | 0.5227 | 0.000 | 4 |
Cr2AgBiO8 (mp-565669) | 0.5422 | 0.011 | 4 |
SrP2(HO)4 (mp-24297) | 0.5704 | 0.014 | 4 |
P2H4PbO4 (mp-24298) | 0.5857 | 0.048 | 4 |
Ca2BAsO8 (mp-1095596) | 0.5326 | 0.242 | 4 |
TlCl2 (mp-27205) | 0.5516 | 0.000 | 2 |
TlBr2 (mp-27398) | 0.4571 | 0.000 | 2 |
InI2 (mp-29312) | 0.4745 | 0.000 | 2 |
InBr2 (mp-568108) | 0.4535 | 0.000 | 2 |
GaCl2 (mp-568848) | 0.4794 | 0.000 | 2 |
DyZr9Si9PO40 (mp-686636) | 0.3604 | 0.011 | 5 |
YZr5Si5PO24 (mp-532768) | 0.3687 | 0.014 | 5 |
KCaNd(PO4)2 (mp-676934) | 0.5481 | 0.000 | 5 |
YbZr7Si7PO32 (mp-690946) | 0.4240 | 0.019 | 5 |
ErZr11Si11PO48 (mp-690951) | 0.3379 | 0.008 | 5 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv B O |
Final Energy/Atom-9.0755 eV |
Corrected Energy-114.4024 eV
Uncorrected energy = -108.9064 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Corrected energy = -114.4024 eV
|
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)