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-2.857 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. |
Density6.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.669 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 ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 207.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 137.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 154.8 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 248.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 320.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 258.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 258.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 206.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 229.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 309.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 137.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 229.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 258.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 320.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 183.3 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 154.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 154.8 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 51.6 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 137.5 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 91.7 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 309.7 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 324.1 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 309.7 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 258.0 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 1> | 165.7 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 276.1 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 258.0 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 137.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 206.4 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 229.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 258.0 |
PbSe (mp-2201) | <1 0 0> | <1 1 0> | 194.5 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 229.2 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 206.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 324.1 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 275.0 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 258.0 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 1> | 276.1 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 258.0 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 1> | 207.1 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 1> | 276.1 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 258.0 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 137.5 |
SiC (mp-11714) | <1 1 0> | <1 1 1> | 165.7 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 258.0 |
MoSe2 (mp-1634) | <1 0 1> | <1 1 1> | 248.6 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 275.0 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 194.5 |
Si (mp-149) | <1 0 0> | <0 0 1> | 258.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 229.2 |
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.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YAsO4 (mp-8058) | 0.0157 | 0.000 | 3 |
DyAsO4 (mp-5632) | 0.0219 | 0.000 | 3 |
GdAsO4 (mp-776200) | 0.0450 | 0.000 | 3 |
CeVO4 (mp-19214) | 0.0612 | 0.056 | 3 |
HoAsO4 (mp-12944) | 0.0439 | 0.000 | 3 |
CaU(PO4)2 (mp-9360) | 0.5285 | 0.000 | 4 |
Cr2AgBiO8 (mp-565669) | 0.5812 | 0.011 | 4 |
Er2SiSO4 (mp-555990) | 0.5796 | 0.020 | 4 |
PrTl(MoO4)2 (mp-19579) | 0.5913 | 0.006 | 4 |
Ca2BAsO8 (mp-1095596) | 0.5687 | 0.242 | 4 |
TlCl2 (mp-27205) | 0.5834 | 0.000 | 2 |
TlBr2 (mp-27398) | 0.4861 | 0.000 | 2 |
InI2 (mp-29312) | 0.4888 | 0.000 | 2 |
InBr2 (mp-568108) | 0.4926 | 0.000 | 2 |
GaCl2 (mp-568848) | 0.5225 | 0.000 | 2 |
DyZr9Si9PO40 (mp-686636) | 0.3652 | 0.011 | 5 |
YZr5Si5PO24 (mp-532768) | 0.3894 | 0.014 | 5 |
KCaNd(PO4)2 (mp-676934) | 0.5470 | 0.000 | 5 |
YbZr7Si7PO32 (mp-690946) | 0.4188 | 0.019 | 5 |
ErZr11Si11PO48 (mp-690951) | 0.3379 | 0.008 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 As O |
Final Energy/Atom-7.2363 eV |
Corrected Energy-92.4540 eV
-92.4540 eV = -86.8357 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)