Final Magnetic Moment0.071 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-0.041 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density6.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTbMg + Tb |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 190.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 275.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 67.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 200.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 202.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 120.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 241.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 227.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 281.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 214.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 238.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 134.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 281.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 120.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 67.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 294.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 107.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 348.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 53.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 67.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 294.7 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 206.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 286.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 297.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 200.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 143.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 238.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 147.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 294.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 281.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 375.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 120.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 202.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 67.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 334.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 334.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 143.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 334.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 281.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 334.9 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 275.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 334.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 67.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 334.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 321.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 294.7 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 202.5 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 202.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 53.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 321.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
61 | 20 | 35 | 0 | 0 | 0 |
20 | 61 | 35 | 0 | 0 | 0 |
35 | 35 | 43 | 0 | 0 | 0 |
0 | 0 | 0 | 38 | 0 | 0 |
0 | 0 | 0 | 0 | 38 | 0 |
0 | 0 | 0 | 0 | 0 | 34 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
33.4 | 8.9 | -34.5 | 0 | 0 | 0 |
8.9 | 33.4 | -34.5 | 0 | 0 | 0 |
-34.5 | -34.5 | 79.3 | 0 | 0 | 0 |
0 | 0 | 0 | 26.5 | 0 | 0 |
0 | 0 | 0 | 0 | 26.5 | 0 |
0 | 0 | 0 | 0 | 0 | 29.4 |
Shear Modulus GV27 GPa |
Bulk Modulus KV39 GPa |
Shear Modulus GR14 GPa |
Bulk Modulus KR39 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH39 GPa |
Elastic Anisotropy4.61 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YHfMg6 (mp-1022697) | 0.4931 | 0.094 | 3 |
FeSnRh2 (mp-1018062) | 0.3641 | 0.000 | 3 |
CoSnRh2 (mp-1018085) | 0.6170 | 0.060 | 3 |
MnGaNi2 (mp-601285) | 0.4471 | 0.000 | 3 |
Hf2Cu (mp-30581) | 0.2219 | 0.000 | 2 |
Hf2Au (mp-30383) | 0.2450 | 0.000 | 2 |
ZrIr (mp-1017541) | 0.2537 | 0.072 | 2 |
Ti2Zn (mp-1014229) | 0.2574 | 0.000 | 2 |
Zr2Au (mp-2348) | 0.0358 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 Mg_pv |
Final Energy/Atom-3.6630 eV |
Corrected Energy-10.9891 eV
-10.9891 eV = -10.9891 eV (uncorrected energy)
|
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)