Final Magnetic Moment5.000 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-2.455 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.102 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. |
Density4.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg2MnWO6 |
Band Gap2.985 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 [5] |
HallC 2y |
Point Group2 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 101.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 273.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 305.5 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 121.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 33.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 283.6 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 146.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 135.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 169.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 169.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 174.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 163.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 81.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 58.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 290.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 33.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 237.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 203.7 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 212.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 202.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 283.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 316.8 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 81.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 58.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 290.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 237.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 169.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 101.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 163.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 283.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 237.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 232.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 237.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 202.6 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 243.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 283.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 237.6 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 324.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 67.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 237.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 97.4 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 101.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 135.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 194.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 169.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 58.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 290.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 162.1 |
Te2Mo (mp-602) | <1 1 1> | <0 1 1> | 283.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 174.4 |
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 |
---|---|---|---|
V3Zn2O8 (mvc-14221) | 0.4956 | 0.034 | 3 |
MgW2O5 (mvc-5289) | 0.4646 | 0.320 | 3 |
Li5MnO4 (mp-770514) | 0.4531 | 0.267 | 3 |
Mn3(CuO4)2 (mp-504567) | 0.4251 | 0.025 | 3 |
Li3VF6 (mp-776733) | 0.5169 | 0.021 | 3 |
Li2Mn4OF8 (mp-764793) | 0.4933 | 0.087 | 4 |
LiAlFeO4 (mp-770714) | 0.4936 | 0.282 | 4 |
MgFeBiO5 (mvc-9221) | 0.4820 | 0.182 | 4 |
ZnFeBiO5 (mvc-9232) | 0.4720 | 0.177 | 4 |
Mg2BiWO6 (mvc-5927) | 0.3692 | 0.134 | 4 |
Al2O3 (mp-755066) | 0.6998 | 0.089 | 2 |
V2O3 (mp-776688) | 0.4619 | 0.087 | 2 |
Li4Ti4Mn4CoO18 (mp-775678) | 0.6642 | 0.525 | 5 |
Li4Ti4MnCr4O18 (mp-769442) | 0.6359 | 0.092 | 5 |
Li4Ti4V4CoO18 (mp-769478) | 0.6300 | 0.092 | 5 |
Li4Ti4Mn(Co2O9)2 (mp-769441) | 0.6291 | 0.173 | 5 |
Li4Ti4VCr4O18 (mp-775391) | 0.6639 | 0.085 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Mg_pv Mn_pv W_pv O |
Final Energy/Atom-6.9309 eV |
Corrected Energy-79.5546 eV
-79.5546 eV = -69.3090 eV (uncorrected energy) - 6.0319 eV (MP Advanced Correction) - 4.2137 eV (MP Anion 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)