Final Magnetic Moment0.129 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-1.784 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.132 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. |
Density10.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToReO3 + Re |
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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
sign indicates spin ↑ ↓
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 1 0> | 76.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 216.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 76.4 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 76.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 94.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 148.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 27.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 202.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 121.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 216.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 166.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 135.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 291.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 194.0 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 61.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 133.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 148.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 175.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 121.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 67.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 194.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 267.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 83.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 27.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 297.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 194.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 162.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 138.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 55.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 216.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 135.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 54.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 121.3 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 339.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 194.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 135.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 166.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 291.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 111.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 194.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 194.0 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 111.1 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 247.0 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 57.3 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 171.9 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 152.8 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 138.8 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 171.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 145.5 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 229.6 |
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 |
---|---|---|---|
CaNiWO6 (mvc-14986) | 0.5071 | 0.293 | 4 |
NaNiIO6 (mp-561926) | 0.5617 | 0.000 | 4 |
LiSmAlF6 (mp-8315) | 0.5498 | 0.248 | 4 |
SrGeTeO6 (mp-10341) | 0.5912 | 0.000 | 4 |
SrLiNiF6 (mp-559663) | 0.5883 | 0.000 | 4 |
WO2 (mvc-6930) | 0.1647 | 0.232 | 2 |
ScBr2 (mp-862565) | 0.3895 | 0.000 | 2 |
CrN2 (mp-1014366) | 0.3937 | 0.475 | 2 |
NbO2 (mp-2533) | 0.3372 | 0.032 | 2 |
TaO2 (mp-20994) | 0.2841 | 0.079 | 2 |
Na(ScI3)2 (mp-36235) | 0.4411 | 0.000 | 3 |
TaRhO4 (mp-760402) | 0.5305 | 0.014 | 3 |
CoReO4 (mp-31596) | 0.3819 | 0.084 | 3 |
LiCoF4 (mp-555047) | 0.5017 | 0.000 | 3 |
Li2VF6 (mp-767932) | 0.5271 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points24 |
U Values-- |
PseudopotentialsVASP PAW: O Re_pv |
Final Energy/Atom-8.7536 eV |
Corrected Energy-55.3307 eV
-55.3307 eV = -52.5216 eV (uncorrected energy) - 2.8092 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)