Final Magnetic Moment0.003 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-1.785 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.123 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 |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|
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 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
424 | 238 | 238 | 0 | 0 | 0 |
238 | 431 | 313 | 0 | 0 | 0 |
238 | 313 | 431 | 0 | 0 | 0 |
0 | 0 | 0 | 302 | 0 | 0 |
0 | 0 | 0 | 0 | 137 | 0 |
0 | 0 | 0 | 0 | 0 | 137 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.7 | -1.2 | -1.2 | 0 | 0 | 0 |
-1.2 | 5.3 | -3.2 | 0 | 0 | 0 |
-1.2 | -3.2 | 5.3 | 0 | 0 | 0 |
0 | 0 | 0 | 3.3 | 0 | 0 |
0 | 0 | 0 | 0 | 7.3 | 0 |
0 | 0 | 0 | 0 | 0 | 7.3 |
Shear Modulus GV148 GPa |
Bulk Modulus KV318 GPa |
Shear Modulus GR113 GPa |
Bulk Modulus KR316 GPa |
Shear Modulus GVRH130 GPa |
Bulk Modulus KVRH317 GPa |
Elastic Anisotropy1.58 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KTlO (mp-27716) | 0.4771 | 0.000 | 3 |
CoReO4 (mp-31596) | 0.3916 | 0.193 | 3 |
LiVF4 (mp-776626) | 0.4563 | 0.016 | 3 |
U2CoO6 (mp-540842) | 0.4727 | 0.056 | 3 |
U2CoO6 (mp-640873) | 0.4550 | 0.056 | 3 |
LiV2OF5 (mp-765048) | 0.5093 | 0.176 | 4 |
Li2NbOF5 (mp-755505) | 0.5279 | 0.008 | 4 |
LiMnFeF6 (mp-566418) | 0.5335 | 0.000 | 4 |
AlCr(WO4)2 (mvc-684) | 0.5378 | 0.046 | 4 |
LiTiMnF6 (mp-556715) | 0.5350 | 0.027 | 4 |
TaO2 (mp-20994) | 0.1985 | 0.082 | 2 |
ScI2 (mp-862329) | 0.2991 | 0.116 | 2 |
ScBr2 (mp-862565) | 0.2041 | 0.050 | 2 |
NbO2 (mp-2533) | 0.3307 | 0.028 | 2 |
Ca2Zn (mp-1039208) | 0.2642 | 0.162 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv O |
Final Energy/Atom-8.7639 eV |
Corrected Energy-55.3929 eV
-55.3929 eV = -52.5837 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)