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 OrderingAFM |
Formation Energy / Atom-2.036 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. |
Density5.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.493 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 Classificationtrivial*
|
SubclassificationLCEBR†
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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.
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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) | <1 0 1> | <1 1 0> | 300.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 120.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 128.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 180.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 169.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 180.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 107.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 235.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 339.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 321.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 278.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 240.3 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 333.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 278.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 255.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 190.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 214.5 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 191.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 319.0 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 191.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 142.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 235.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 169.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 180.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 85.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 42.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 60.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 180.2 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 237.9 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 191.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 180.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 240.3 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 240.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 333.1 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 297.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 297.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 364.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 85.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 212.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 319.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 212.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 107.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 42.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 60.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 300.3 |
BN (mp-984) | <1 0 1> | <1 0 1> | 333.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 278.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 169.9 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 127.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 85.0 |
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 |
---|---|---|---|
TiSn9O20 (mp-766163) | 0.0830 | 0.014 | 3 |
LiV2F6 (mp-559701) | 0.0736 | 0.000 | 3 |
Ga2TeO6 (mp-28931) | 0.0541 | 0.000 | 3 |
Ni(SbO3)2 (mp-505271) | 0.0868 | 0.000 | 3 |
Cr2ReO6 (mp-31625) | 0.0863 | 0.047 | 3 |
Ta2CrNO5 (mp-782717) | 0.1852 | 0.068 | 4 |
LiFe3(OF3)2 (mp-779990) | 0.1814 | 0.005 | 4 |
LiV3(OF3)2 (mp-868491) | 0.1645 | 0.000 | 4 |
LiCo3(OF3)2 (mp-850982) | 0.1749 | 0.022 | 4 |
Ta2CrNO5 (mp-849504) | 0.1808 | 0.065 | 4 |
PbCl2 (mp-862871) | 0.1003 | 0.000 | 2 |
CrO2 (mp-19177) | 0.0932 | 0.000 | 2 |
MgF2 (mp-1249) | 0.1016 | 0.000 | 2 |
CrO2 (mp-715486) | 0.0973 | 0.000 | 2 |
TeO2 (mp-2237) | 0.1039 | 0.225 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv Te O |
Final Energy/Atom-6.9131 eV |
Corrected Energy-140.6765 eV
Uncorrected energy = -124.4365 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.999 eV/atom x 4.0 atoms) = -7.9960 eV
Corrected energy = -140.6765 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)