Final Magnetic Moment3.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.923 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. |
Density4.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationTI*
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SubclassificationSEBR†
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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 0> | <1 0 0> | 211.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 317.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 246.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 211.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 315.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 264.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 315.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 315.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 252.1 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 293.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 224.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 315.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 211.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 224.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 315.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 63.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 315.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 63.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 315.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 158.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 224.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 224.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 315.2 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 224.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 149.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 252.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 264.2 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 224.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 246.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 164.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 252.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 317.1 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 224.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 317.1 |
WS2 (mp-224) | <0 0 1> | <1 0 1> | 246.8 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 315.2 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 315.2 |
C (mp-48) | <1 0 0> | <1 0 0> | 158.5 |
C (mp-48) | <1 0 1> | <1 0 0> | 264.2 |
C (mp-48) | <1 1 0> | <1 0 0> | 264.2 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 264.2 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 63.0 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 264.2 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 252.1 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 1> | 195.5 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 105.7 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 252.1 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 1> | 82.3 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 252.1 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 252.1 |
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Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Cs_sv Fe_pv F |
Final Energy/Atom-4.9763 eV |
Corrected Energy-135.8464 eV
Uncorrected energy = -119.4304 eV
Composition-based energy adjustment (-0.462 eV/atom x 16.0 atoms) = -7.3920 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -135.8464 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)