Final Magnetic Moment2.428 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.920 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. |
Density3.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.265 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 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 1> | 194.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 279.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 235.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 287.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 235.8 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 235.8 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 111.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 157.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 279.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 167.8 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 157.2 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 191.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 287.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 167.8 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 235.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 194.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 314.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 335.6 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 235.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 279.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 279.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 194.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 279.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 279.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 287.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 223.7 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 157.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 279.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 167.8 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 279.6 |
GaSe (mp-1943) | <1 1 0> | <1 0 -1> | 235.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 292.0 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 111.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 157.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 95.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 279.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 279.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 223.7 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 235.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 279.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 95.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 223.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 223.7 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 135.6 |
BN (mp-984) | <1 0 0> | <0 1 1> | 97.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 167.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 279.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 279.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 279.6 |
Al (mp-134) | <1 1 1> | <0 1 1> | 194.6 |
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 |
---|---|---|---|
Mg2(TeO3)3 (mp-768893) | 0.6081 | 0.067 | 3 |
Sr5W3O14 (mp-779884) | 0.5109 | 0.020 | 3 |
Hg2Te2O7 (mp-18321) | 0.5870 | 0.024 | 3 |
Na5Ga3F14 (mp-558924) | 0.2438 | 0.000 | 3 |
Na5Cr3F14 (mp-565702) | 0.2677 | 0.026 | 3 |
Ca3Co2(TeO6)2 (mvc-12889) | 0.6825 | 0.179 | 4 |
Ca2Nb2CoO9 (mvc-12286) | 0.6663 | 0.154 | 4 |
Ca5Nb4(CoO9)2 (mvc-12279) | 0.6601 | 0.074 | 4 |
Na2FeCuF7 (mp-560466) | 0.5835 | 0.014 | 4 |
Na2FeCuF7 (mp-654249) | 0.6809 | 0.014 | 4 |
Hg12SbBr(ClO3)2 (mp-642625) | 0.7343 | 0.032 | 5 |
Na3Ca7Ta3Ti7O30 (mp-694044) | 0.7319 | 0.010 | 5 |
Na4CaTa4TiO15 (mp-720689) | 0.7432 | 0.011 | 5 |
Na3Ca2Ta3Ti2O15 (mp-677743) | 0.7207 | 0.011 | 5 |
Ca10La6Mg3Ti13O48 (mp-695254) | 0.7065 | 0.014 | 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-4.9107 eV |
Corrected Energy-242.5428 eV
Uncorrected energy = -216.0708 eV
Composition-based energy adjustment (-0.462 eV/atom x 28.0 atoms) = -12.9360 eV
Composition-based energy adjustment (-2.256 eV/atom x 6.0 atoms) = -13.5360 eV
Corrected energy = -242.5428 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)