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-3.217 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. |
Density5.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.990 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 ClassificationTI*
|
SubclassificationSEBR†
|
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) | <0 0 1> | <1 0 0> | 230.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 157.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 262.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 262.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 230.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 184.6 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 251.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 323.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 314.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 230.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 230.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 251.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 326.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 230.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 262.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 209.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 279.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 262.3 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 195.8 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 195.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 209.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 251.2 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 209.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 262.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 323.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 209.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 138.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 276.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 262.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 65.3 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 167.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 46.2 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 65.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 209.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 262.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 261.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 261.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 262.3 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 195.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 262.3 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 195.8 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 230.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 52.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 69.9 |
YVO4 (mp-19133) | <1 1 1> | <1 1 1> | 83.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 262.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 209.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 184.6 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 230.8 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 261.1 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoCrO4 (mp-19076) | 0.0405 | 0.000 | 3 |
DyVO4 (mp-18784) | 0.0254 | 0.000 | 3 |
YVO4 (mp-19133) | 0.0199 | 0.000 | 3 |
ErCrO4 (mp-19240) | 0.0390 | 0.000 | 3 |
GdVO4 (mp-25140) | 0.0379 | 0.000 | 3 |
CaU(PO4)2 (mp-9360) | 0.5080 | 0.000 | 4 |
NdTl(MoO4)2 (mp-604498) | 0.5482 | 0.000 | 4 |
RbPr(MoO4)2 (mp-565901) | 0.5434 | 0.000 | 4 |
PrTl(MoO4)2 (mp-19579) | 0.5413 | 0.006 | 4 |
SmTl(MoO4)2 (mp-19640) | 0.5535 | 0.010 | 4 |
TlCl2 (mp-27205) | 0.5719 | 0.000 | 2 |
TlBr2 (mp-27398) | 0.5042 | 0.000 | 2 |
InI2 (mp-29312) | 0.4885 | 0.000 | 2 |
InBr2 (mp-568108) | 0.4930 | 0.000 | 2 |
GaCl2 (mp-568848) | 0.5178 | 0.000 | 2 |
DyZr9Si9PO40 (mp-686636) | 0.3981 | 0.011 | 5 |
YZr5Si5PO24 (mp-532768) | 0.4243 | 0.014 | 5 |
KCaNd(PO4)2 (mp-676934) | 0.5250 | 0.000 | 5 |
YbZr7Si7PO32 (mp-690946) | 0.4366 | 0.019 | 5 |
ErZr11Si11PO48 (mp-690951) | 0.3720 | 0.008 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Tb_3 V_pv O |
Final Energy/Atom-8.0537 eV |
Corrected Energy-105.5399 eV
Uncorrected energy = -96.6439 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Corrected energy = -105.5399 eV
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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)