Final Magnetic Moment0.998 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-2.894 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. |
Density3.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.954 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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 0 1> | 197.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 214.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 304.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 124.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 206.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 173.9 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 53.6 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 263.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 86.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 41.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 206.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 304.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 248.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 82.7 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 214.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 331.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 331.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 289.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 165.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 130.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 165.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 165.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 43.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 53.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 130.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 214.3 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 53.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 53.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 331.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 130.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 130.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 124.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 267.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 165.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 260.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 180.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 289.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 130.4 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 214.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 260.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 321.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 214.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 240.4 |
Ag (mp-124) | <1 0 0> | <1 1 -1> | 241.5 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 214.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 124.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 165.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 165.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 165.5 |
BN (mp-984) | <0 0 1> | <1 1 -1> | 241.5 |
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 |
---|---|---|---|
NaVF4 (mp-559187) | 0.4223 | 0.062 | 3 |
NaCrF4 (mp-560001) | 0.2252 | 0.000 | 3 |
NaVF4 (mp-627406) | 0.1821 | 0.062 | 3 |
NaCrF4 (mp-608646) | 0.2089 | 0.000 | 3 |
NaFeF4 (mp-618239) | 0.1762 | 0.000 | 3 |
ScTeO3F (mp-13551) | 0.5837 | 0.000 | 4 |
NaNb(OF)2 (mp-555305) | 0.4898 | 0.000 | 4 |
LiV4O5F7 (mp-849984) | 0.6203 | 0.040 | 4 |
LiV4O5F7 (mp-779340) | 0.6095 | 0.055 | 4 |
LiV4O5F7 (mp-782707) | 0.5869 | 0.094 | 4 |
Bi3O5 (mp-753707) | 0.7269 | 0.059 | 2 |
Bi3O7 (mvc-9064) | 0.6673 | 0.141 | 2 |
Ta2O5 (mp-10390) | 0.6390 | 0.014 | 2 |
Sb3O7 (mvc-9074) | 0.6906 | 0.112 | 2 |
SbO2 (mp-230) | 0.6278 | 0.000 | 2 |
LiNbTe2WO12 (mp-764339) | 0.7132 | 0.022 | 5 |
TiNbTl(O2F)2 (mp-677378) | 0.6793 | 0.039 | 5 |
TiTlWO5F (mp-690560) | 0.6694 | 0.000 | 5 |
LiVTe2WO12 (mp-770705) | 0.6696 | 0.064 | 5 |
LiVTe(WO6)2 (mp-765616) | 0.5795 | 0.048 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Na_pv Fe_pv F |
Final Energy/Atom-5.0165 eV |
Corrected Energy-131.3281 eV
-131.3281 eV = -120.3961 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction)
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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)