Final Magnetic Moment0.997 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-2.332 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.191 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. |
Density5.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNb2ZnO6 + Mn4Nb2O9 + ZnO |
Band Gap2.033 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 MauguinC2/c [15] |
Hall-C 2yc |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 350.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 208.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 287.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 127.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 109.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 223.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 208.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 208.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 287.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 191.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 127.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 208.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 350.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 255.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 287.0 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 287.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 218.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 127.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 104.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 287.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 223.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 159.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 244.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 159.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 255.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 318.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 287.0 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 122.3 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 122.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 318.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 255.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 318.9 |
BN (mp-984) | <1 0 1> | <1 0 0> | 287.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 95.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 223.2 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 159.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 287.0 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 287.0 |
Al (mp-134) | <1 0 0> | <1 0 1> | 244.5 |
Al (mp-134) | <1 1 0> | <1 0 0> | 159.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 109.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 236.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 350.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 104.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 127.6 |
TeO2 (mp-2125) | <0 0 1> | <1 1 1> | 160.8 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 287.0 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 159.5 |
SiC (mp-7631) | <1 1 1> | <1 0 0> | 159.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 95.7 |
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 |
---|---|---|---|
LiNbO3 (mp-686057) | 0.4487 | 0.005 | 3 |
Nb2Zn3O8 (mp-18575) | 0.1159 | 0.023 | 3 |
Li2MnF5 (mp-762998) | 0.4513 | 0.248 | 3 |
Li2Fe3F8 (mp-776754) | 0.4455 | 0.026 | 3 |
Li2MnF5 (mp-621395) | 0.4479 | 0.202 | 3 |
MnNb2Zn2O8 (mvc-15008) | 0.0534 | 0.191 | 4 |
Ta2MnZn2O8 (mp-31903) | 0.1562 | 0.017 | 4 |
Nb2Zn2FeO8 (mvc-3393) | 0.1369 | 0.198 | 4 |
Nb2Zn2CoO8 (mvc-417) | 0.1596 | 0.078 | 4 |
Nb2VZn2O8 (mvc-423) | 0.1632 | 0.019 | 4 |
V5O9 (mp-714932) | 0.3989 | 0.017 | 2 |
V5O9 (mp-558587) | 0.4469 | 0.008 | 2 |
V7O13 (mp-623373) | 0.4639 | 0.038 | 2 |
V7O13 (mp-715598) | 0.4503 | 0.143 | 2 |
V5O9 (mp-704305) | 0.4001 | 0.008 | 2 |
Li4FeTe(WO6)2 (mp-771716) | 0.4129 | 0.163 | 5 |
Li4MnNb2WO12 (mp-771475) | 0.3867 | 0.044 | 5 |
Li4CrTe2WO12 (mp-775509) | 0.4457 | 0.109 | 5 |
Li4FeTe2WO12 (mp-775176) | 0.4184 | 0.208 | 5 |
Li4MnNb(WO6)2 (mp-771868) | 0.4466 | 0.027 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv Nb_pv Zn O |
Final Energy/Atom-7.2681 eV |
Corrected Energy-203.5688 eV
-203.5688 eV = -188.9705 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 3.3617 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)