Final Magnetic Moment0.999 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-3.198 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.129 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. |
Density7.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTb2O3 + O2 |
Band Gap0.000 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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) | <1 0 0> | <1 1 0> | 211.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 149.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 127.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 239.5 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 211.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 296.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 29.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 42.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 51.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 269.5 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 207.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 269.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 169.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 127.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 89.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 209.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 127.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 149.7 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 207.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 269.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 254.1 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 296.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 149.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 254.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 329.4 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 259.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 149.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 149.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 84.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 149.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 169.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 169.4 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 169.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 149.7 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 207.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 89.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 296.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 84.7 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 296.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 155.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 84.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 239.5 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 207.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 149.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 169.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 149.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 89.8 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 119.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 149.7 |
Al (mp-134) | <1 1 1> | <1 1 1> | 207.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
49 | 189 | 189 | 0 | 0 | 0 |
189 | 49 | 189 | 0 | 0 | 0 |
189 | 189 | 49 | 0 | 0 | 0 |
0 | 0 | 0 | 50 | 0 | 0 |
0 | 0 | 0 | 0 | 50 | 0 |
0 | 0 | 0 | 0 | 0 | 50 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-4 | 3.2 | 3.2 | 0 | 0 | 0 |
3.2 | -4 | 3.2 | 0 | 0 | 0 |
3.2 | 3.2 | -4 | 0 | 0 | 0 |
0 | 0 | 0 | 20.1 | 0 | 0 |
0 | 0 | 0 | 0 | 20.1 | 0 |
0 | 0 | 0 | 0 | 0 | 20.1 |
Shear Modulus GV2 GPa |
Bulk Modulus KV142 GPa |
Shear Modulus GR159 GPa |
Bulk Modulus KR142 GPa |
Shear Modulus GVRH80 GPa |
Bulk Modulus KVRH142 GPa |
Elastic Anisotropy-4.94 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrCoBi (mp-31451) | 0.0000 | 0.000 | 3 |
TiFeSb (mp-10755) | 0.0000 | 0.000 | 3 |
LiGaSi (mp-11390) | 0.0000 | 0.046 | 3 |
YbCuGe (mp-13306) | 0.0000 | 0.162 | 3 |
ZrSnPd (mp-22689) | 0.0000 | 0.532 | 3 |
Ga2Pt (mp-22095) | 0.0000 | 0.000 | 2 |
TiF2 (mp-282) | 0.0000 | 0.248 | 2 |
PuO2 (mp-1959) | 0.0000 | 0.000 | 2 |
Na2Se (mp-1266) | 0.0000 | 0.000 | 2 |
H2Se (mp-24420) | 0.0000 | 0.701 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 O |
Final Energy/Atom-7.5733 eV |
Corrected Energy-24.1244 eV
-24.1244 eV = -22.7198 eV (uncorrected energy) - 1.4046 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)