Final Magnetic Moment0.043 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-1.797 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. |
Density5.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.783 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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) | <0 0 1> | <0 0 1> | 269.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 269.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 89.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 128.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 269.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 89.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 269.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 128.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 89.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 269.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 179.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 269.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 274.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 269.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 269.3 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 274.3 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 274.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 274.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 269.3 |
Al (mp-134) | <1 0 0> | <0 1 0> | 274.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 274.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 179.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 89.8 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 128.1 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 269.3 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 256.3 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 128.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 269.3 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 1> | 128.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 269.3 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 256.3 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 89.8 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 274.3 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 1> | 128.1 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 269.3 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 89.8 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 179.5 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 274.3 |
Au (mp-81) | <1 0 0> | <0 1 0> | 274.3 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 269.3 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 89.8 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 269.3 |
GaP (mp-2490) | <1 1 0> | <0 1 1> | 128.1 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 89.8 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 0> | 182.9 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 182.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 269.3 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 269.3 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 1> | 128.1 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 1> | 256.3 |
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 |
---|---|---|---|
LaTcN3 (mp-989619) | 0.6373 | 0.000 | 3 |
Ca(SeO3)2 (mp-772779) | 0.6602 | 0.034 | 3 |
MnPO4 (mp-851051) | 0.6565 | 0.487 | 3 |
V2P2O7 (mp-776066) | 0.6526 | 0.130 | 3 |
Mn4(PO4)3 (mp-32010) | 0.6139 | 0.142 | 3 |
LiMn3(PO4)3 (mp-771361) | 0.4458 | 0.114 | 4 |
LiMn2(PO4)2 (mp-771654) | 0.4668 | 0.638 | 4 |
LiMn2(PO4)2 (mp-771544) | 0.4729 | 0.326 | 4 |
LiMn3(PO4)3 (mp-771392) | 0.5102 | 0.077 | 4 |
BaY2Si3O10 (mp-560478) | 0.5098 | 0.000 | 4 |
KCu3Ag(MoO4)4 (mp-699550) | 0.5337 | 0.019 | 5 |
SrMgMn(PO4)2 (mvc-2987) | 0.6134 | 0.013 | 5 |
SrMgCr(PO4)2 (mvc-3001) | 0.6045 | 0.473 | 5 |
SrZnCr(PO4)2 (mvc-3005) | 0.5734 | 0.032 | 5 |
ZnFe2As2(HO5)2 (mp-767897) | 0.5504 | 0.000 | 5 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.5945 | 0.018 | 6 |
Li4Mn3NbCr2(PO4)6 (mp-776566) | 0.7467 | 0.725 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv Cd Te O |
Final Energy/Atom-5.6137 eV |
Corrected Energy-594.5058 eV
-594.5058 eV = -538.9124 eV (uncorrected energy) - 42.1374 eV (MP Anion Correction) - 13.4560 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)