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-2.887 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. |
Density3.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.523 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†
|
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> | <0 0 1> | 174.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 174.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 284.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 211.3 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 190.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 284.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 254.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 174.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 327.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 196.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 169.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 109.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 240.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 153.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 333.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 338.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 190.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 142.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 240.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 196.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 169.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 284.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 318.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 196.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 174.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 327.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 218.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 254.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 284.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 371.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 84.5 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 254.5 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 237.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 333.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 109.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 190.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 43.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 59.8 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 295.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 284.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 84.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 327.8 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 237.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 211.3 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 63.6 |
GaSe (mp-1943) | <1 1 0> | <1 1 0> | 119.5 |
BN (mp-984) | <0 0 1> | <1 1 1> | 190.9 |
BN (mp-984) | <1 0 0> | <1 0 1> | 237.8 |
BN (mp-984) | <1 0 1> | <1 0 1> | 333.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 284.1 |
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 |
---|---|---|---|
Li2MnF6 (mp-778394) | 0.0512 | 0.000 | 3 |
Li2GeF6 (mp-7791) | 0.0712 | 0.000 | 3 |
Li2TiF6 (mp-7603) | 0.1163 | 0.000 | 3 |
Li2CrF6 (mp-616055) | 0.0174 | 0.000 | 3 |
Li2VF6 (mp-767932) | 0.0816 | 0.000 | 3 |
LiMnGaF6 (mp-558902) | 0.3160 | 0.000 | 4 |
LiMnFeF6 (mp-566418) | 0.3150 | 0.000 | 4 |
AlSb(WO4)2 (mvc-665) | 0.3009 | 0.181 | 4 |
AlRe(WO4)2 (mvc-735) | 0.2984 | 0.247 | 4 |
LiMnGaF6 (mp-704995) | 0.3175 | 0.000 | 4 |
SiO2 (mp-32667) | 0.3250 | 0.241 | 2 |
MoO2 (mp-715509) | 0.3212 | 0.000 | 2 |
VO2 (mp-714875) | 0.3404 | 0.000 | 2 |
MoO2 (mp-715476) | 0.3291 | 0.000 | 2 |
MoO2 (mp-715550) | 0.3194 | 0.032 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv F |
Final Energy/Atom-5.1069 eV |
Corrected Energy-101.4666 eV
Uncorrected energy = -91.9246 eV
Composition-based energy adjustment (-0.462 eV/atom x 12.0 atoms) = -5.5440 eV
Composition-based energy adjustment (-1.999 eV/atom x 2.0 atoms) = -3.9980 eV
Corrected energy = -101.4666 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)